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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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/H191-df154c4a/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H191-df154c4a/inputs/seq.fa: 2 curr_seq: _GUUGGGUUAUUAAUUGGCCUG_ curr_seq: _CAGGCCAAUUAAUAACCCAAC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GUUGGGUUAUUAAUUGGCCUG chainId: B, chainSeq: CAGGCCAAUUAAUAACCCAAC 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: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 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: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.893039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.893039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.327580 (E_RNA) where: Base-Base interactions energy: -2.114 where: short stacking energy: -2.114 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: 755.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -395.803931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.803931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.155461 (E_RNA) where: Base-Base interactions energy: -282.656 where: short stacking energy: -84.836 Base-Backbone interact. energy: -0.110 local terms energy: -125.759712 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 7.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -320.822809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.822809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.418820 (E_RNA) where: Base-Base interactions energy: -232.601 where: short stacking energy: -66.437 Base-Backbone interact. energy: 0.361 local terms energy: -98.179127 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 9.596 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -374.675846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.675846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.454599 (E_RNA) where: Base-Base interactions energy: -285.589 where: short stacking energy: -94.713 Base-Backbone interact. energy: -0.266 local terms energy: -95.546647 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -20.840 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -354.039599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.039599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.018053 (E_RNA) where: Base-Base interactions energy: -267.903 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.482 local terms energy: -102.047867 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 15.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -306.172009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.172009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.418511 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -79.767 Base-Backbone interact. energy: -0.413 local terms energy: -89.721069 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -376.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.506248 (E_RNA) where: Base-Base interactions energy: -267.334 where: short stacking energy: -85.833 Base-Backbone interact. energy: 0.795 local terms energy: -113.967220 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -320.333390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.333390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.649018 (E_RNA) where: Base-Base interactions energy: -228.770 where: short stacking energy: -74.911 Base-Backbone interact. energy: -0.257 local terms energy: -109.480697 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -367.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.338992 (E_RNA) where: Base-Base interactions energy: -277.103 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.627 local terms energy: -105.164809 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 14.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -266.550449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.550449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.347747 (E_RNA) where: Base-Base interactions energy: -195.742 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.385 local terms energy: -89.220450 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 18.797 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -300.778188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.778188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.078476 (E_RNA) where: Base-Base interactions energy: -224.530 where: short stacking energy: -79.174 Base-Backbone interact. energy: 1.317 local terms energy: -92.865162 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -1.296 tors. eta vs tors. theta energy: -18.863 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -416.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.995077 (E_RNA) where: Base-Base interactions energy: -312.430 where: short stacking energy: -97.967 Base-Backbone interact. energy: -0.019 local terms energy: -108.573232 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -445.667736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.667736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.497155 (E_RNA) where: Base-Base interactions energy: -330.006 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.111 local terms energy: -118.379882 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -390.982693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.982693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.328435 (E_RNA) where: Base-Base interactions energy: -287.706 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.147 local terms energy: -113.507016 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -20.834 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -380.698812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.698812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539093 (E_RNA) where: Base-Base interactions energy: -275.359 where: short stacking energy: -92.519 Base-Backbone interact. energy: -0.340 local terms energy: -117.840345 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 12.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -336.132074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.132074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.286690 (E_RNA) where: Base-Base interactions energy: -247.317 where: short stacking energy: -80.515 Base-Backbone interact. energy: -1.245 local terms energy: -104.724581 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -11.405 Dist. restrs. and SS energy: 17.155 (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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -391.018880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.018880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.914170 (E_RNA) where: Base-Base interactions energy: -278.353 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.196 local terms energy: -117.889581 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -21.551 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -356.163910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.163910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.622433 (E_RNA) where: Base-Base interactions energy: -247.049 where: short stacking energy: -92.225 Base-Backbone interact. energy: -0.762 local terms energy: -118.811367 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -22.831 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: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -424.081959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.081959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.174523 (E_RNA) where: Base-Base interactions energy: -307.605 where: short stacking energy: -122.359 Base-Backbone interact. energy: -0.132 local terms energy: -124.275942 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -363.561123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.561123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.892402 (E_RNA) where: Base-Base interactions energy: -271.827 where: short stacking energy: -104.546 Base-Backbone interact. energy: -0.371 local terms energy: -99.693953 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 8.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -358.501832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.501832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.545952 (E_RNA) where: Base-Base interactions energy: -273.790 where: short stacking energy: -94.839 Base-Backbone interact. energy: -0.704 local terms energy: -97.051933 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 13.044 (S_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: 4 Temperature: 0.900000 Total energy: -467.847411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.847411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.695823 (E_RNA) where: Base-Base interactions energy: -347.059 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.037 local terms energy: -122.600430 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 1.848 (S_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: -418.983958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.983958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.066365 (E_RNA) where: Base-Base interactions energy: -297.895 where: short stacking energy: -86.263 Base-Backbone interact. energy: -0.045 local terms energy: -125.125983 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 4.082 (S_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: 4 Temperature: 1.000000 Total energy: -409.422688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.422688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.905128 (E_RNA) where: Base-Base interactions energy: -302.969 where: short stacking energy: -100.918 Base-Backbone interact. energy: 0.048 local terms energy: -113.984336 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -24.136 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -388.413893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.413893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.614534 (E_RNA) where: Base-Base interactions energy: -295.838 where: short stacking energy: -96.657 Base-Backbone interact. energy: -1.268 local terms energy: -100.785051 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -11.210 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -446.817344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.817344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.180748 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.027 local terms energy: -108.211497 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -378.029837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.029837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102260 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.083 local terms energy: -114.096145 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -3.505 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -434.971491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.971491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.958642 (E_RNA) where: Base-Base interactions energy: -327.580 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.257 local terms energy: -115.121510 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 7.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -364.482203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.171124 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -88.090 Base-Backbone interact. energy: -0.283 local terms energy: -109.570168 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -431.677345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.677345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.333008 (E_RNA) where: Base-Base interactions energy: -310.603 where: short stacking energy: -116.648 Base-Backbone interact. energy: -1.523 local terms energy: -126.206621 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 6.656 (S_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: -411.405381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.405381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.600284 (E_RNA) where: Base-Base interactions energy: -308.364 where: short stacking energy: -107.951 Base-Backbone interact. energy: 0.694 local terms energy: -114.132426 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -485.306953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.306953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.499766 (E_RNA) where: Base-Base interactions energy: -360.613 where: short stacking energy: -109.007 Base-Backbone interact. energy: -0.059 local terms energy: -126.827420 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -430.730033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.730033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.095198 (E_RNA) where: Base-Base interactions energy: -323.201 where: short stacking energy: -100.228 Base-Backbone interact. energy: 2.041 local terms energy: -113.935391 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -23.206 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -443.612932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.612932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.528493 (E_RNA) where: Base-Base interactions energy: -333.725 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.563 local terms energy: -115.241004 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -465.692944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.709454 (E_RNA) where: Base-Base interactions energy: -345.008 where: short stacking energy: -125.479 Base-Backbone interact. energy: -0.176 local terms energy: -127.525758 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 7.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -380.349389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.349389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.554889 (E_RNA) where: Base-Base interactions energy: -306.020 where: short stacking energy: -96.012 Base-Backbone interact. energy: 0.852 local terms energy: -84.811161 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -2.040 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 9.206 (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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -475.685634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.685634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.801610 (E_RNA) where: Base-Base interactions energy: -352.683 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.134 local terms energy: -127.819423 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -393.220329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.220329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.507897 (E_RNA) where: Base-Base interactions energy: -292.910 where: short stacking energy: -102.628 Base-Backbone interact. energy: -0.462 local terms energy: -110.135862 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -27.716 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -438.777491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.777491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.307180 (E_RNA) where: Base-Base interactions energy: -322.540 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.065 local terms energy: -121.282344 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -389.237251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.398642 (E_RNA) where: Base-Base interactions energy: -290.290 where: short stacking energy: -98.108 Base-Backbone interact. energy: -0.859 local terms energy: -106.630873 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -415.200781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.200781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.262549 (E_RNA) where: Base-Base interactions energy: -314.104 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.003 local terms energy: -109.781739 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -494.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.066022 (E_RNA) where: Base-Base interactions energy: -369.963 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.009 local terms energy: -126.094196 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 1.980 (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: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -436.200067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.200067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.763591 (E_RNA) where: Base-Base interactions energy: -320.449 where: short stacking energy: -99.965 Base-Backbone interact. energy: 0.774 local terms energy: -123.829022 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -474.717498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.717498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.069123 (E_RNA) where: Base-Base interactions energy: -351.163 where: short stacking energy: -124.706 Base-Backbone interact. energy: -0.125 local terms energy: -129.781307 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -440.327593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.327593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.450185 (E_RNA) where: Base-Base interactions energy: -318.917 where: short stacking energy: -111.018 Base-Backbone interact. energy: -0.229 local terms energy: -126.481717 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -490.973248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.973248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.373052 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -126.055 Base-Backbone interact. energy: -1.074 local terms energy: -120.677112 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -378.016154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.016154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.175913 (E_RNA) where: Base-Base interactions energy: -286.399 where: short stacking energy: -102.279 Base-Backbone interact. energy: -0.572 local terms energy: -100.460228 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -21.390 Dist. restrs. and SS energy: 9.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -472.622856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.622856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.417980 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -129.175 Base-Backbone interact. energy: -0.477 local terms energy: -125.614129 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 4.795 (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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -412.293358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.293358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.195502 (E_RNA) where: Base-Base interactions energy: -310.800 where: short stacking energy: -109.648 Base-Backbone interact. energy: -1.678 local terms energy: -107.717666 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 7.902 (S_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: 6 Temperature: 1.300000 Total energy: -403.775935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.775935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.779669 (E_RNA) where: Base-Base interactions energy: -296.738 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.390 local terms energy: -122.025283 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 15.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -403.460661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.407036 (E_RNA) where: Base-Base interactions energy: -311.283 where: short stacking energy: -113.045 Base-Backbone interact. energy: -0.510 local terms energy: -98.972413 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -498.169963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.169963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.517687 (E_RNA) where: Base-Base interactions energy: -367.904 where: short stacking energy: -119.623 Base-Backbone interact. energy: -0.010 local terms energy: -131.603581 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.493629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.493629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.636622 (E_RNA) where: Base-Base interactions energy: -356.071 where: short stacking energy: -123.871 Base-Backbone interact. energy: -0.803 local terms energy: -130.762528 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 5.143 (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: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -427.214493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.214493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.594176 (E_RNA) where: Base-Base interactions energy: -313.626 where: short stacking energy: -112.898 Base-Backbone interact. energy: 0.892 local terms energy: -123.859753 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 9.380 (S_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: 7 Temperature: 1.050000 Total energy: -502.213679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.213679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.795896 (E_RNA) where: Base-Base interactions energy: -387.843 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.122 local terms energy: -116.830529 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -442.972075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.972075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.503656 (E_RNA) where: Base-Base interactions energy: -334.987 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.511 local terms energy: -115.595797 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -490.427999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.427999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.147481 (E_RNA) where: Base-Base interactions energy: -372.802 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.010 local terms energy: -119.334894 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -422.994034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.994034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.908954 (E_RNA) where: Base-Base interactions energy: -325.525 where: short stacking energy: -108.560 Base-Backbone interact. energy: -0.358 local terms energy: -103.373157 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -429.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.513563 (E_RNA) where: Base-Base interactions energy: -318.315 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.876 local terms energy: -125.322588 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 15.367 (S_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: -410.738746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.738746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.257045 (E_RNA) where: Base-Base interactions energy: -304.502 where: short stacking energy: -114.812 Base-Backbone interact. energy: -0.559 local terms energy: -122.196867 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 16.518 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -431.458363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.458363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.280195 (E_RNA) where: Base-Base interactions energy: -328.658 where: short stacking energy: -127.964 Base-Backbone interact. energy: 1.042 local terms energy: -108.671892 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -502.346102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.346102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157398 (E_RNA) where: Base-Base interactions energy: -375.724 where: short stacking energy: -125.659 Base-Backbone interact. energy: -0.529 local terms energy: -129.904111 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 3.811 (S_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: 8 Temperature: 0.950000 Total energy: -495.720692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.720692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.657669 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.246 local terms energy: -125.092392 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -504.126841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.126841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.987988 (E_RNA) where: Base-Base interactions energy: -384.041 where: short stacking energy: -123.557 Base-Backbone interact. energy: -0.119 local terms energy: -121.827976 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 1.861 (S_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: 8 Temperature: 1.050000 Total energy: -458.254865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.254865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.727857 (E_RNA) where: Base-Base interactions energy: -334.877 where: short stacking energy: -106.997 Base-Backbone interact. energy: 2.180 local terms energy: -129.031481 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -30.334 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -495.221702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.221702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.315202 (E_RNA) where: Base-Base interactions energy: -372.648 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.032 local terms energy: -126.635103 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -447.387434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.387434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.701217 (E_RNA) where: Base-Base interactions energy: -329.908 where: short stacking energy: -112.658 Base-Backbone interact. energy: 0.272 local terms energy: -124.220799 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -439.834082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.834082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.741864 (E_RNA) where: Base-Base interactions energy: -330.614 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.314 local terms energy: -118.813107 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -32.157 Dist. restrs. and SS energy: 9.908 (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: 8 Temperature: 1.250000 Total energy: -463.212230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.212230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.646473 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -136.899 Base-Backbone interact. energy: -0.121 local terms energy: -110.382418 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 7.434 (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: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -396.762637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.762637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.485928 (E_RNA) where: Base-Base interactions energy: -305.589 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.480 local terms energy: -105.417266 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 14.723 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -444.088339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.088339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.881240 (E_RNA) where: Base-Base interactions energy: -335.484 where: short stacking energy: -127.079 Base-Backbone interact. energy: -0.253 local terms energy: -115.189205 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -497.945142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.945142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100207 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -132.285 Base-Backbone interact. energy: -0.224 local terms energy: -128.223114 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -502.843124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.843124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.194255 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -135.611 Base-Backbone interact. energy: -0.208 local terms energy: -136.614886 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -486.575079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.327478 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -128.253 Base-Backbone interact. energy: -0.011 local terms energy: -118.878863 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -506.767001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.767001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.259733 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.005 local terms energy: -133.177750 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -443.801460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.801460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.869055 (E_RNA) where: Base-Base interactions energy: -332.684 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.227 local terms energy: -118.516415 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -449.425644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.425644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.483377 (E_RNA) where: Base-Base interactions energy: -328.125 where: short stacking energy: -111.947 Base-Backbone interact. energy: 0.665 local terms energy: -129.023472 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -436.692237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.692237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.760152 (E_RNA) where: Base-Base interactions energy: -339.131 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.235 local terms energy: -99.395083 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -10.305 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -469.490916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.490916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.532651 (E_RNA) where: Base-Base interactions energy: -351.593 where: short stacking energy: -132.024 Base-Backbone interact. energy: -1.371 local terms energy: -121.799748 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -383.068645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.068645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.362468 (E_RNA) where: Base-Base interactions energy: -281.655 where: short stacking energy: -104.232 Base-Backbone interact. energy: -1.725 local terms energy: -109.981662 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 10.294 (S_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: 9 Temperature: 1.350000 Total energy: -488.335883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.335883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.057802 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.526 local terms energy: -139.161049 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -521.128765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.128765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.638607 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -141.865 Base-Backbone interact. energy: 0.670 local terms energy: -133.052803 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -492.865984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.865984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.568536 (E_RNA) where: Base-Base interactions energy: -373.715 where: short stacking energy: -119.765 Base-Backbone interact. energy: 2.029 local terms energy: -122.882801 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -516.161361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.161361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.603554 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.076 local terms energy: -130.789092 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -36.945 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -470.540891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.540891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.475471 (E_RNA) where: Base-Base interactions energy: -357.405 where: short stacking energy: -119.200 Base-Backbone interact. energy: -0.046 local terms energy: -115.024431 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 1.935 (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: 10 Temperature: 1.100000 Total energy: -441.561073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.561073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.006195 (E_RNA) where: Base-Base interactions energy: -332.114 where: short stacking energy: -114.762 Base-Backbone interact. energy: 0.069 local terms energy: -116.961741 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -30.589 Dist. restrs. and SS energy: 7.445 (S_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: 10 Temperature: 1.150000 Total energy: -453.901965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.901965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.335933 (E_RNA) where: Base-Base interactions energy: -340.157 where: short stacking energy: -124.349 Base-Backbone interact. energy: 1.418 local terms energy: -123.596382 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 8.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -475.776193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.776193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.967215 (E_RNA) where: Base-Base interactions energy: -355.898 where: short stacking energy: -124.914 Base-Backbone interact. energy: -0.825 local terms energy: -126.244414 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 7.191 (S_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: 10 Temperature: 1.250000 Total energy: -418.895460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.895460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.785553 (E_RNA) where: Base-Base interactions energy: -325.981 where: short stacking energy: -108.130 Base-Backbone interact. energy: -1.375 local terms energy: -98.795145 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -519.685057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.685057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.021634 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.197 local terms energy: -134.175163 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -373.033179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.033179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.840963 (E_RNA) where: Base-Base interactions energy: -276.817 where: short stacking energy: -101.115 Base-Backbone interact. energy: 1.028 local terms energy: -106.051550 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 8.808 (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: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -514.731229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819869 (E_RNA) where: Base-Base interactions energy: -392.037 where: short stacking energy: -122.974 Base-Backbone interact. energy: -0.640 local terms energy: -124.142786 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -524.759407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.857841 (E_RNA) where: Base-Base interactions energy: -390.958 where: short stacking energy: -131.515 Base-Backbone interact. energy: -0.008 local terms energy: -134.892316 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -477.682197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.682197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.208014 (E_RNA) where: Base-Base interactions energy: -350.801 where: short stacking energy: -116.613 Base-Backbone interact. energy: -0.086 local terms energy: -129.321644 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -477.743701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.743701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.591192 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -110.917 Base-Backbone interact. energy: -0.060 local terms energy: -112.161222 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 2.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -461.485424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.485424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.595840 (E_RNA) where: Base-Base interactions energy: -342.308 where: short stacking energy: -121.396 Base-Backbone interact. energy: -0.168 local terms energy: -121.119716 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -30.386 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -489.171007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.171007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.408988 (E_RNA) where: Base-Base interactions energy: -360.714 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.216 local terms energy: -132.479789 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -444.428470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.428470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.640176 (E_RNA) where: Base-Base interactions energy: -337.044 where: short stacking energy: -125.468 Base-Backbone interact. energy: 0.100 local terms energy: -116.695590 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -31.704 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: 8, replica: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -541.628005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.628005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.452614 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.161 local terms energy: -130.827394 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -416.992660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.992660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.548439 (E_RNA) where: Base-Base interactions energy: -307.880 where: short stacking energy: -112.717 Base-Backbone interact. energy: -0.290 local terms energy: -116.378572 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 7.556 (S_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: 11 Temperature: 1.350000 Total energy: -363.833365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.833365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.746063 (E_RNA) where: Base-Base interactions energy: -270.114 where: short stacking energy: -96.032 Base-Backbone interact. energy: -1.270 local terms energy: -106.362897 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 13.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -517.817199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.817199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.181217 (E_RNA) where: Base-Base interactions energy: -382.281 where: short stacking energy: -134.587 Base-Backbone interact. energy: -0.107 local terms energy: -136.793934 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -516.406599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227299 (E_RNA) where: Base-Base interactions energy: -382.045 where: short stacking energy: -128.323 Base-Backbone interact. energy: -0.143 local terms energy: -137.039927 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 2.821 (S_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: 12 Temperature: 1.000000 Total energy: -480.188245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.188245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.873948 (E_RNA) where: Base-Base interactions energy: -364.266 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.432 local terms energy: -119.176104 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -482.548197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.548197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.096751 (E_RNA) where: Base-Base interactions energy: -361.194 where: short stacking energy: -133.778 Base-Backbone interact. energy: -0.513 local terms energy: -128.389538 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -33.091 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: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -481.719357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.719357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057801 (E_RNA) where: Base-Base interactions energy: -360.125 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.817 local terms energy: -128.115718 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 7.338 (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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -458.609735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.609735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.503683 (E_RNA) where: Base-Base interactions energy: -342.906 where: short stacking energy: -118.403 Base-Backbone interact. energy: -0.798 local terms energy: -120.923450 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -30.254 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -545.600112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.076594 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -146.495 Base-Backbone interact. energy: -0.141 local terms energy: -142.880356 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -432.282592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.282592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.257354 (E_RNA) where: Base-Base interactions energy: -319.872 where: short stacking energy: -107.480 Base-Backbone interact. energy: 1.659 local terms energy: -123.043749 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -31.997 Dist. restrs. and SS energy: 8.975 (S_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: 12 Temperature: 1.300000 Total energy: -440.487119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.487119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.812653 (E_RNA) where: Base-Base interactions energy: -334.245 where: short stacking energy: -129.974 Base-Backbone interact. energy: -0.840 local terms energy: -114.080696 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -374.160192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.160192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.734265 (E_RNA) where: Base-Base interactions energy: -288.618 where: short stacking energy: -115.047 Base-Backbone interact. energy: -2.351 local terms energy: -97.764586 where: bonds (distance) C4'-P energy: -11.203 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -31.883 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: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -511.942909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.942909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.423985 (E_RNA) where: Base-Base interactions energy: -375.409 where: short stacking energy: -131.886 Base-Backbone interact. energy: -0.006 local terms energy: -138.009422 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 1.481 (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: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -502.914051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.914051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.036451 (E_RNA) where: Base-Base interactions energy: -382.637 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.049 local terms energy: -122.350636 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -505.882699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.882699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.774190 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -121.929 Base-Backbone interact. energy: 0.002 local terms energy: -132.090025 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -485.240867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.240867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.503115 (E_RNA) where: Base-Base interactions energy: -364.782 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.009 local terms energy: -127.712301 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 7.262 (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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -495.148682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.148682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.889040 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -140.474 Base-Backbone interact. energy: -0.215 local terms energy: -126.725894 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -555.260534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.514786 (E_RNA) where: Base-Base interactions energy: -410.575 where: short stacking energy: -146.837 Base-Backbone interact. energy: -0.001 local terms energy: -144.938746 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -456.017919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.017919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.074772 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.014 local terms energy: -120.931669 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -502.627412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.627412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.950899 (E_RNA) where: Base-Base interactions energy: -376.524 where: short stacking energy: -140.759 Base-Backbone interact. energy: -0.112 local terms energy: -132.673852 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 6.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -437.600934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.600934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.650916 (E_RNA) where: Base-Base interactions energy: -327.625 where: short stacking energy: -128.089 Base-Backbone interact. energy: 0.027 local terms energy: -120.052941 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -33.687 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -380.660414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.660414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.117873 (E_RNA) where: Base-Base interactions energy: -282.705 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.966 local terms energy: -109.446402 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -516.718226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.718226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.438172 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.001 local terms energy: -138.044633 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 1.720 (S_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: 14 Temperature: 0.950000 Total energy: -481.210193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.210193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.985269 (E_RNA) where: Base-Base interactions energy: -355.285 where: short stacking energy: -127.700 Base-Backbone interact. energy: -0.168 local terms energy: -130.558894 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 4.775 (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: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -487.151558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.151558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.211741 (E_RNA) where: Base-Base interactions energy: -357.094 where: short stacking energy: -129.693 Base-Backbone interact. energy: 0.478 local terms energy: -133.595684 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 3.060 (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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -504.698033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.698033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.949691 (E_RNA) where: Base-Base interactions energy: -378.892 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.122 local terms energy: -127.935733 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -31.894 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -558.776732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.776732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.039741 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -154.874 Base-Backbone interact. energy: -0.001 local terms energy: -147.688495 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.522 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -491.698398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.698398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.825243 (E_RNA) where: Base-Base interactions energy: -362.146 where: short stacking energy: -133.063 Base-Backbone interact. energy: -0.202 local terms energy: -133.259900 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -510.992111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.992111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.619529 (E_RNA) where: Base-Base interactions energy: -395.837 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.472 local terms energy: -119.634070 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -455.727978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.727978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.208251 (E_RNA) where: Base-Base interactions energy: -344.697 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.489 local terms energy: -118.022525 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 7.480 (S_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: 14 Temperature: 1.300000 Total energy: -425.122023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.122023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.502280 (E_RNA) where: Base-Base interactions energy: -316.574 where: short stacking energy: -115.269 Base-Backbone interact. energy: 3.577 local terms energy: -120.505540 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 8.380 (S_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: 14 Temperature: 1.350000 Total energy: -442.257260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.257260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.307099 (E_RNA) where: Base-Base interactions energy: -329.276 where: short stacking energy: -111.637 Base-Backbone interact. energy: 1.548 local terms energy: -118.579276 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -525.090473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.090473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.702521 (E_RNA) where: Base-Base interactions energy: -399.756 where: short stacking energy: -138.732 Base-Backbone interact. energy: -0.046 local terms energy: -125.899725 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -501.771661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.771661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521636 (E_RNA) where: Base-Base interactions energy: -366.608 where: short stacking energy: -132.830 Base-Backbone interact. energy: -0.076 local terms energy: -138.836995 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -487.677406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.677406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.535706 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.237 local terms energy: -118.314955 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 3.858 (S_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: -567.602221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.602221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.805324 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.002 local terms energy: -139.719834 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -489.760919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.760919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.632015 (E_RNA) where: Base-Base interactions energy: -362.327 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.092 local terms energy: -131.743271 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -520.552062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.552062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474854 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.107 local terms energy: -139.446395 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -472.405299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.405299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.324832 (E_RNA) where: Base-Base interactions energy: -364.488 where: short stacking energy: -134.607 Base-Backbone interact. energy: -0.018 local terms energy: -110.819081 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -433.482228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.482228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.918742 (E_RNA) where: Base-Base interactions energy: -330.635 where: short stacking energy: -114.054 Base-Backbone interact. energy: 2.637 local terms energy: -109.920815 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -27.615 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: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -419.354155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.354155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.478447 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -115.336 Base-Backbone interact. energy: 1.167 local terms energy: -104.443462 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -26.382 Dist. restrs. and SS energy: 6.124 (S_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: 15 Temperature: 1.350000 Total energy: -467.628638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.628638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.657371 (E_RNA) where: Base-Base interactions energy: -344.673 where: short stacking energy: -120.742 Base-Backbone interact. energy: -0.017 local terms energy: -123.968047 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -513.319907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191977 (E_RNA) where: Base-Base interactions energy: -375.586 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.213 local terms energy: -140.392705 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -521.045835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.323920 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -129.277 Base-Backbone interact. energy: -0.011 local terms energy: -136.623970 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 1.278 (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: 16 Temperature: 1.000000 Total energy: -582.534028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.738378 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -156.835 Base-Backbone interact. energy: 0.193 local terms energy: -165.147401 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -482.093647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.093647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.874732 (E_RNA) where: Base-Base interactions energy: -359.049 where: short stacking energy: -123.163 Base-Backbone interact. energy: -0.090 local terms energy: -126.735756 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 3.781 (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: 16 Temperature: 1.100000 Total energy: -522.632832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.632832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.231598 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -137.563 Base-Backbone interact. energy: -0.109 local terms energy: -121.635463 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -481.530074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.530074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.448925 (E_RNA) where: Base-Base interactions energy: -365.594 where: short stacking energy: -125.610 Base-Backbone interact. energy: 0.998 local terms energy: -120.356340 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -468.701573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.701573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.386001 (E_RNA) where: Base-Base interactions energy: -348.865 where: short stacking energy: -122.793 Base-Backbone interact. energy: -0.691 local terms energy: -122.830926 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 3.684 (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: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -432.545622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.545622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.323669 (E_RNA) where: Base-Base interactions energy: -329.099 where: short stacking energy: -118.712 Base-Backbone interact. energy: 4.747 local terms energy: -113.971806 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 5.778 (S_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: 16 Temperature: 1.300000 Total energy: -480.867296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.867296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.753751 (E_RNA) where: Base-Base interactions energy: -356.665 where: short stacking energy: -129.699 Base-Backbone interact. energy: 1.109 local terms energy: -132.196840 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -39.891 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: 4 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -394.914795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.914795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.306713 (E_RNA) where: Base-Base interactions energy: -304.282 where: short stacking energy: -109.961 Base-Backbone interact. energy: 0.466 local terms energy: -100.490465 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 9.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -514.705344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.738316 (E_RNA) where: Base-Base interactions energy: -375.854 where: short stacking energy: -129.518 Base-Backbone interact. energy: -0.305 local terms energy: -141.579355 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -580.860998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.860998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.103905 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -165.271 Base-Backbone interact. energy: 1.696 local terms energy: -155.599058 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -513.723274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.723274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.472463 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -131.533 Base-Backbone interact. energy: -0.002 local terms energy: -133.604949 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 1.749 (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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -534.204534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.204534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.021326 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.020 local terms energy: -140.871801 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -477.056273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.056273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.640884 (E_RNA) where: Base-Base interactions energy: -364.456 where: short stacking energy: -117.730 Base-Backbone interact. energy: 0.905 local terms energy: -115.089935 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -476.611955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.611955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.186435 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -137.426 Base-Backbone interact. energy: 0.395 local terms energy: -127.151803 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -456.818939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.818939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.090279 (E_RNA) where: Base-Base interactions energy: -347.255 where: short stacking energy: -115.445 Base-Backbone interact. energy: -0.032 local terms energy: -114.402780 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -498.118182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.118182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.808298 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -134.867 Base-Backbone interact. energy: -0.104 local terms energy: -125.563083 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 3.690 (S_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: 17 Temperature: 1.300000 Total energy: -432.461503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.065653 (E_RNA) where: Base-Base interactions energy: -313.875 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.114 local terms energy: -127.076094 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 8.604 (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: 4 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -397.444043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.444043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.757268 (E_RNA) where: Base-Base interactions energy: -282.218 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.385 local terms energy: -125.154362 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.002 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: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -589.206597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.206597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.439013 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -161.318 Base-Backbone interact. energy: 0.193 local terms energy: -157.216070 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -515.670866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.670866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449594 (E_RNA) where: Base-Base interactions energy: -377.408 where: short stacking energy: -137.562 Base-Backbone interact. energy: 0.029 local terms energy: -141.071498 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -546.976805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.288562 (E_RNA) where: Base-Base interactions energy: -406.904 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.024 local terms energy: -140.360967 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -500.946765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.946765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.851544 (E_RNA) where: Base-Base interactions energy: -373.350 where: short stacking energy: -125.910 Base-Backbone interact. energy: -0.008 local terms energy: -130.493657 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 2.905 (S_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: 18 Temperature: 1.100000 Total energy: -491.743188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803733 (E_RNA) where: Base-Base interactions energy: -372.155 where: short stacking energy: -134.145 Base-Backbone interact. energy: -0.183 local terms energy: -130.465133 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -30.974 Dist. restrs. and SS energy: 11.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -468.100999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.100999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112583 (E_RNA) where: Base-Base interactions energy: -356.158 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.187 local terms energy: -113.767658 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -513.795762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.795762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.819126 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.009 local terms energy: -129.682223 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -459.569299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.241071 (E_RNA) where: Base-Base interactions energy: -353.034 where: short stacking energy: -116.175 Base-Backbone interact. energy: 0.640 local terms energy: -111.846544 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -31.513 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: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -435.231002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.231002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885655 (E_RNA) where: Base-Base interactions energy: -317.804 where: short stacking energy: -108.818 Base-Backbone interact. energy: -1.237 local terms energy: -127.844427 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 11.655 (S_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: 18 Temperature: 1.350000 Total energy: -415.726338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.726338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.981132 (E_RNA) where: Base-Base interactions energy: -317.836 where: short stacking energy: -109.214 Base-Backbone interact. energy: 2.095 local terms energy: -108.240015 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 8.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -582.089611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.089611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153178 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -160.872 Base-Backbone interact. energy: -0.005 local terms energy: -156.694587 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -560.224756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.224756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.678134 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.058 local terms energy: -158.731027 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -493.474295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.474295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.736449 (E_RNA) where: Base-Base interactions energy: -365.845 where: short stacking energy: -125.686 Base-Backbone interact. energy: -1.269 local terms energy: -131.622611 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -510.963264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.857081 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -137.701 Base-Backbone interact. energy: -0.159 local terms energy: -131.714441 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -33.600 Dist. restrs. and SS energy: 2.894 (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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -486.661977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.661977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.403018 (E_RNA) where: Base-Base interactions energy: -372.978 where: short stacking energy: -127.887 Base-Backbone interact. energy: -0.037 local terms energy: -116.387957 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -522.163873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.163873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324153 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -145.929 Base-Backbone interact. energy: -0.005 local terms energy: -142.668456 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -460.120014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.120014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.376247 (E_RNA) where: Base-Base interactions energy: -358.024 where: short stacking energy: -123.416 Base-Backbone interact. energy: -0.185 local terms energy: -106.167897 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 4.256 (S_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: 19 Temperature: 1.250000 Total energy: -450.945775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.945775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.946230 (E_RNA) where: Base-Base interactions energy: -321.692 where: short stacking energy: -125.199 Base-Backbone interact. energy: 1.083 local terms energy: -137.337494 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -30.469 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -451.758591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.758591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.084083 (E_RNA) where: Base-Base interactions energy: -347.925 where: short stacking energy: -118.792 Base-Backbone interact. energy: -0.351 local terms energy: -107.808057 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 4.325 (S_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: 19 Temperature: 1.350000 Total energy: -430.455394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.455394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.459034 (E_RNA) where: Base-Base interactions energy: -314.002 where: short stacking energy: -114.840 Base-Backbone interact. energy: 3.129 local terms energy: -125.585287 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -588.001698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.089879 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.621 local terms energy: -153.703660 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -573.279307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.279307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.369823 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.002 local terms energy: -153.766715 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -498.907978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.907978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.891547 (E_RNA) where: Base-Base interactions energy: -367.820 where: short stacking energy: -136.861 Base-Backbone interact. energy: 0.340 local terms energy: -134.411069 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -479.489672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.489672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.123445 (E_RNA) where: Base-Base interactions energy: -356.022 where: short stacking energy: -117.946 Base-Backbone interact. energy: -0.152 local terms energy: -125.949748 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 2.634 (S_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: 20 Temperature: 1.100000 Total energy: -537.685772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.685772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.826057 (E_RNA) where: Base-Base interactions energy: -390.300 where: short stacking energy: -149.872 Base-Backbone interact. energy: 1.659 local terms energy: -152.185612 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 3.140 (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: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -485.787627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.333627 (E_RNA) where: Base-Base interactions energy: -366.776 where: short stacking energy: -137.295 Base-Backbone interact. energy: 0.465 local terms energy: -123.022291 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -460.573219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.573219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.081750 (E_RNA) where: Base-Base interactions energy: -364.017 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.208 local terms energy: -100.856616 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -10.499 tors. eta vs tors. theta energy: -33.331 Dist. restrs. and SS energy: 4.509 (S_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: 20 Temperature: 1.250000 Total energy: -438.017166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.017166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.331545 (E_RNA) where: Base-Base interactions energy: -320.246 where: short stacking energy: -115.280 Base-Backbone interact. energy: 1.848 local terms energy: -123.934080 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -452.828616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.828616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.232008 (E_RNA) where: Base-Base interactions energy: -352.338 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.950 local terms energy: -102.943600 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -416.081192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.081192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.230013 (E_RNA) where: Base-Base interactions energy: -301.614 where: short stacking energy: -116.829 Base-Backbone interact. energy: -1.782 local terms energy: -120.833369 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 8.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -590.858099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.858099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.289568 (E_RNA) where: Base-Base interactions energy: -435.821 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.011 local terms energy: -157.746772 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -577.936475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.173048 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.002 local terms energy: -158.477932 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -508.176527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.176527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.256628 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.462 local terms energy: -137.899048 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -526.335450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.449014 (E_RNA) where: Base-Base interactions energy: -393.115 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.004 local terms energy: -136.330515 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -476.302311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.302311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.665890 (E_RNA) where: Base-Base interactions energy: -352.340 where: short stacking energy: -124.784 Base-Backbone interact. energy: 2.745 local terms energy: -131.071499 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -27.339 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -465.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076261 (E_RNA) where: Base-Base interactions energy: -344.906 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.436 local terms energy: -123.734712 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -461.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.845781 (E_RNA) where: Base-Base interactions energy: -335.608 where: short stacking energy: -125.931 Base-Backbone interact. energy: 0.206 local terms energy: -132.443289 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 6.540 (S_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: -430.444794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.444794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.396944 (E_RNA) where: Base-Base interactions energy: -320.293 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.270 local terms energy: -121.833720 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 11.952 (S_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: 21 Temperature: 1.300000 Total energy: -421.715134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.715134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.223499 (E_RNA) where: Base-Base interactions energy: -308.184 where: short stacking energy: -113.425 Base-Backbone interact. energy: 0.115 local terms energy: -118.155024 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 4.508 (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: 21 Temperature: 1.350000 Total energy: -424.334382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.334382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.168017 (E_RNA) where: Base-Base interactions energy: -321.647 where: short stacking energy: -112.785 Base-Backbone interact. energy: 3.117 local terms energy: -111.638617 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 5.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -587.754732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.096311 (E_RNA) where: Base-Base interactions energy: -424.861 where: short stacking energy: -162.987 Base-Backbone interact. energy: -0.016 local terms energy: -163.219261 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -585.391292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.391292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726101 (E_RNA) where: Base-Base interactions energy: -422.912 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.011 local terms energy: -164.324105 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.683498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.683498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324319 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -134.622 Base-Backbone interact. energy: 0.256 local terms energy: -139.548241 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -490.167833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.167833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.999296 (E_RNA) where: Base-Base interactions energy: -362.467 where: short stacking energy: -131.140 Base-Backbone interact. energy: -0.239 local terms energy: -133.293276 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 5.831 (S_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: 22 Temperature: 1.100000 Total energy: -478.976979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.976979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.520377 (E_RNA) where: Base-Base interactions energy: -350.581 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.030 local terms energy: -131.910124 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 3.543 (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: 22 Temperature: 1.150000 Total energy: -477.387026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.387026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222104 (E_RNA) where: Base-Base interactions energy: -364.286 where: short stacking energy: -125.432 Base-Backbone interact. energy: -0.971 local terms energy: -115.964827 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -452.648413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.648413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.969093 (E_RNA) where: Base-Base interactions energy: -339.926 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.712 local terms energy: -122.330930 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -31.617 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -474.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.576388 (E_RNA) where: Base-Base interactions energy: -360.093 where: short stacking energy: -126.659 Base-Backbone interact. energy: -0.333 local terms energy: -120.150379 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -431.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.592749 (E_RNA) where: Base-Base interactions energy: -319.704 where: short stacking energy: -113.402 Base-Backbone interact. energy: -0.014 local terms energy: -115.874551 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -30.710 Dist. restrs. and SS energy: 4.141 (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: 22 Temperature: 1.350000 Total energy: -427.130202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.130202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.232085 (E_RNA) where: Base-Base interactions energy: -305.843 where: short stacking energy: -108.349 Base-Backbone interact. energy: -0.351 local terms energy: -124.037924 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -593.299734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.299734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.537572 (E_RNA) where: Base-Base interactions energy: -432.535 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.000 local terms energy: -161.002241 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -588.650784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.650784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.736716 (E_RNA) where: Base-Base interactions energy: -432.461 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.283 local terms energy: -155.992814 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -546.384019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307010 (E_RNA) where: Base-Base interactions energy: -409.431 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.071 local terms energy: -137.804883 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -500.403154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.961544 (E_RNA) where: Base-Base interactions energy: -382.245 where: short stacking energy: -136.588 Base-Backbone interact. energy: 1.378 local terms energy: -123.095122 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 3.558 (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: 6 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -493.609759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.609759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.520343 (E_RNA) where: Base-Base interactions energy: -360.040 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.083 local terms energy: -137.397517 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 3.911 (S_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: 23 Temperature: 1.150000 Total energy: -468.935199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.935199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069450 (E_RNA) where: Base-Base interactions energy: -353.804 where: short stacking energy: -122.271 Base-Backbone interact. energy: -0.145 local terms energy: -122.120151 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -457.757765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.757765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.298833 (E_RNA) where: Base-Base interactions energy: -339.487 where: short stacking energy: -117.556 Base-Backbone interact. energy: 1.281 local terms energy: -124.092092 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -33.450 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: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -459.584878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.584878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.866788 (E_RNA) where: Base-Base interactions energy: -347.621 where: short stacking energy: -127.352 Base-Backbone interact. energy: 2.411 local terms energy: -117.656909 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -30.259 Dist. restrs. and SS energy: 3.282 (S_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: 23 Temperature: 1.300000 Total energy: -415.663227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.663227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.505229 (E_RNA) where: Base-Base interactions energy: -310.183 where: short stacking energy: -116.045 Base-Backbone interact. energy: 1.537 local terms energy: -119.858883 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 12.842 (S_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: 23 Temperature: 1.350000 Total energy: -424.385793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.385793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.033558 (E_RNA) where: Base-Base interactions energy: -313.209 where: short stacking energy: -120.220 Base-Backbone interact. energy: -1.802 local terms energy: -118.023339 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -32.522 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: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -595.176506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.176506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713301 (E_RNA) where: Base-Base interactions energy: -430.291 where: short stacking energy: -164.625 Base-Backbone interact. energy: -0.001 local terms energy: -165.535086 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -582.943320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.943320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.217995 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.003 local terms energy: -158.548285 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -512.682532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.682532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.360011 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.825 local terms energy: -131.708872 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -33.291 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: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -526.881944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.881944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.521001 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -140.190 Base-Backbone interact. energy: 0.643 local terms energy: -144.520466 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -486.416738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.416738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369688 (E_RNA) where: Base-Base interactions energy: -356.645 where: short stacking energy: -132.204 Base-Backbone interact. energy: -0.212 local terms energy: -133.513238 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -33.093 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -477.918257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.918257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.723808 (E_RNA) where: Base-Base interactions energy: -351.793 where: short stacking energy: -121.241 Base-Backbone interact. energy: -0.153 local terms energy: -127.777927 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -466.413852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.413852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.474057 (E_RNA) where: Base-Base interactions energy: -345.077 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.280 local terms energy: -126.117613 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -33.138 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: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -456.919474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.919474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887534 (E_RNA) where: Base-Base interactions energy: -348.290 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.189 local terms energy: -116.408344 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -34.452 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: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -417.965014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.965014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.744976 (E_RNA) where: Base-Base interactions energy: -321.335 where: short stacking energy: -108.544 Base-Backbone interact. energy: 0.650 local terms energy: -106.060321 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -9.255 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 8.780 (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: 24 Temperature: 1.350000 Total energy: -410.398780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.398780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.651990 (E_RNA) where: Base-Base interactions energy: -305.463 where: short stacking energy: -114.367 Base-Backbone interact. energy: -1.234 local terms energy: -118.954176 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -28.522 Dist. restrs. and SS energy: 15.253 (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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -601.313306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432717 (E_RNA) where: Base-Base interactions energy: -433.478 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.292 local terms energy: -169.053003 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -583.041607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.041607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.649325 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.082 local terms energy: -150.132020 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -505.045464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.045464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.388356 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.004 local terms energy: -136.697882 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 8.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -482.232702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.232702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.241812 (E_RNA) where: Base-Base interactions energy: -360.436 where: short stacking energy: -123.096 Base-Backbone interact. energy: 0.987 local terms energy: -129.792999 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -30.166 Dist. restrs. and SS energy: 7.009 (S_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: 25 Temperature: 1.100000 Total energy: -515.660208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437762 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.546 local terms energy: -129.860711 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 4.778 (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: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -461.711248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.711248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.332026 (E_RNA) where: Base-Base interactions energy: -347.454 where: short stacking energy: -124.285 Base-Backbone interact. energy: -0.347 local terms energy: -118.531101 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 4.621 (S_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: 25 Temperature: 1.200000 Total energy: -478.129401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.129401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570303 (E_RNA) where: Base-Base interactions energy: -346.828 where: short stacking energy: -124.796 Base-Backbone interact. energy: 3.749 local terms energy: -137.491329 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -438.992545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.992545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.788826 (E_RNA) where: Base-Base interactions energy: -333.824 where: short stacking energy: -116.270 Base-Backbone interact. energy: 0.408 local terms energy: -113.371939 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 7.796 (S_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: 25 Temperature: 1.300000 Total energy: -413.925452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.925452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.695759 (E_RNA) where: Base-Base interactions energy: -298.622 where: short stacking energy: -114.340 Base-Backbone interact. energy: -1.037 local terms energy: -121.036705 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 6.770 (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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -405.120116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.120116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.843224 (E_RNA) where: Base-Base interactions energy: -296.570 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.491 local terms energy: -119.782203 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 11.723 (S_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: 26 Temperature: 0.900000 Total energy: -595.724749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.724749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049293 (E_RNA) where: Base-Base interactions energy: -431.095 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.004 local terms energy: -166.240604 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -588.887687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.215374 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.001 local terms energy: -157.506610 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -506.652851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.652851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577686 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.106 local terms energy: -130.582979 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -32.862 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: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -488.210117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.210117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.832265 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -129.448 Base-Backbone interact. energy: 1.197 local terms energy: -132.161285 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -34.710 Dist. restrs. and SS energy: 4.622 (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: 26 Temperature: 1.100000 Total energy: -512.486018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.486018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.237730 (E_RNA) where: Base-Base interactions energy: -387.395 where: short stacking energy: -134.170 Base-Backbone interact. energy: -0.664 local terms energy: -125.179069 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -474.745290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.745290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400942 (E_RNA) where: Base-Base interactions energy: -350.759 where: short stacking energy: -125.245 Base-Backbone interact. energy: -0.121 local terms energy: -128.520652 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -473.281102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.281102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.310830 (E_RNA) where: Base-Base interactions energy: -338.311 where: short stacking energy: -117.594 Base-Backbone interact. energy: -0.020 local terms energy: -135.979818 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -434.321938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.321938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.003492 (E_RNA) where: Base-Base interactions energy: -319.665 where: short stacking energy: -106.480 Base-Backbone interact. energy: 0.261 local terms energy: -122.599660 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 7.682 (S_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: 26 Temperature: 1.300000 Total energy: -415.610753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.610753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.706519 (E_RNA) where: Base-Base interactions energy: -321.979 where: short stacking energy: -107.205 Base-Backbone interact. energy: 0.695 local terms energy: -99.422412 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 5.096 (S_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: 26 Temperature: 1.350000 Total energy: -414.075426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.075426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.608448 (E_RNA) where: Base-Base interactions energy: -321.419 where: short stacking energy: -104.118 Base-Backbone interact. energy: 0.044 local terms energy: -103.234069 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -592.974688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.974688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298631 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.001 local terms energy: -159.726043 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -588.936089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.936089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.219709 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.002 local terms energy: -155.864166 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -503.010205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.428657 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -129.853 Base-Backbone interact. energy: -0.168 local terms energy: -129.960564 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -520.825174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.825174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980626 (E_RNA) where: Base-Base interactions energy: -377.480 where: short stacking energy: -135.509 Base-Backbone interact. energy: -0.325 local terms energy: -144.175909 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 1.155 (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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -494.434788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.434788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.285988 (E_RNA) where: Base-Base interactions energy: -361.428 where: short stacking energy: -130.411 Base-Backbone interact. energy: -0.150 local terms energy: -134.707952 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -32.875 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -487.098686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.098686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.239445 (E_RNA) where: Base-Base interactions energy: -356.890 where: short stacking energy: -136.637 Base-Backbone interact. energy: -0.848 local terms energy: -138.502077 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 9.141 (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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -460.221664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.221664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.184226 (E_RNA) where: Base-Base interactions energy: -346.442 where: short stacking energy: -118.005 Base-Backbone interact. energy: -0.160 local terms energy: -114.581979 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.963 (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: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -450.566297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.566297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.692880 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -123.820 Base-Backbone interact. energy: -0.515 local terms energy: -122.636348 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -30.939 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: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -407.823940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.823940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.343964 (E_RNA) where: Base-Base interactions energy: -318.227 where: short stacking energy: -112.903 Base-Backbone interact. energy: 6.530 local terms energy: -107.647489 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 11.520 (S_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: 27 Temperature: 1.350000 Total energy: -404.944369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.944369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.609372 (E_RNA) where: Base-Base interactions energy: -306.087 where: short stacking energy: -104.095 Base-Backbone interact. energy: -2.146 local terms energy: -105.375838 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -587.768253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.768253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.934033 (E_RNA) where: Base-Base interactions energy: -429.252 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.002 local terms energy: -158.680775 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -586.799736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.799736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.237534 (E_RNA) where: Base-Base interactions energy: -432.397 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.002 local terms energy: -155.771116 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -536.529982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.529982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.734358 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -133.844 Base-Backbone interact. energy: -1.504 local terms energy: -140.906979 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -493.797821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.797821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913960 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -134.872 Base-Backbone interact. energy: -0.540 local terms energy: -140.934004 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -491.071007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.071007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.090008 (E_RNA) where: Base-Base interactions energy: -364.470 where: short stacking energy: -129.224 Base-Backbone interact. energy: -0.828 local terms energy: -129.792311 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -468.858466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.858466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.760477 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -130.811 Base-Backbone interact. energy: -0.400 local terms energy: -109.623132 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -468.093275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.093275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.835809 (E_RNA) where: Base-Base interactions energy: -349.735 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.063 local terms energy: -125.507016 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -32.179 Dist. restrs. and SS energy: 6.743 (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: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -458.778979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.778979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.081696 (E_RNA) where: Base-Base interactions energy: -344.391 where: short stacking energy: -120.004 Base-Backbone interact. energy: -0.034 local terms energy: -119.656930 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 5.303 (S_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: 28 Temperature: 1.300000 Total energy: -401.476663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.476663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.011881 (E_RNA) where: Base-Base interactions energy: -317.873 where: short stacking energy: -100.476 Base-Backbone interact. energy: 3.618 local terms energy: -95.756741 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 8.535 (S_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: 28 Temperature: 1.350000 Total energy: -400.654752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.654752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.001595 (E_RNA) where: Base-Base interactions energy: -296.990 where: short stacking energy: -114.103 Base-Backbone interact. energy: 6.286 local terms energy: -121.297627 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -25.710 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: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -588.359340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.464838 (E_RNA) where: Base-Base interactions energy: -428.175 where: short stacking energy: -167.772 Base-Backbone interact. energy: -0.739 local terms energy: -160.551034 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -592.449216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.449216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827454 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.001 local terms energy: -158.849952 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -547.740294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.740294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.189594 (E_RNA) where: Base-Base interactions energy: -407.308 where: short stacking energy: -142.293 Base-Backbone interact. energy: -1.830 local terms energy: -140.051803 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -501.220258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.220258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.304045 (E_RNA) where: Base-Base interactions energy: -376.093 where: short stacking energy: -134.171 Base-Backbone interact. energy: 0.300 local terms energy: -129.511229 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -487.429318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.429318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.668387 (E_RNA) where: Base-Base interactions energy: -352.012 where: short stacking energy: -126.195 Base-Backbone interact. energy: 3.115 local terms energy: -141.771695 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 3.239 (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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -464.809379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.809379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.980446 (E_RNA) where: Base-Base interactions energy: -356.130 where: short stacking energy: -116.208 Base-Backbone interact. energy: 2.009 local terms energy: -111.859370 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 1.171 (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: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -459.080561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.080561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.445976 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -132.067 Base-Backbone interact. energy: -0.056 local terms energy: -110.385477 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -411.900031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.900031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.130614 (E_RNA) where: Base-Base interactions energy: -301.596 where: short stacking energy: -102.599 Base-Backbone interact. energy: -1.161 local terms energy: -115.373603 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 6.231 (S_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: -465.838837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.838837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.991759 (E_RNA) where: Base-Base interactions energy: -336.609 where: short stacking energy: -128.631 Base-Backbone interact. energy: -0.339 local terms energy: -133.043699 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -32.881 Dist. restrs. and SS energy: 4.153 (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: 29 Temperature: 1.350000 Total energy: -389.442680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.442680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.574880 (E_RNA) where: Base-Base interactions energy: -294.861 where: short stacking energy: -104.040 Base-Backbone interact. energy: 0.439 local terms energy: -111.152931 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 16.132 (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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -599.505390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.505390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.663261 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.577 local terms energy: -156.831537 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -588.774272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.774272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.049064 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.001 local terms energy: -156.237387 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -537.773369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.773369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.683686 (E_RNA) where: Base-Base interactions energy: -396.172 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.141 local terms energy: -142.370799 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -34.689 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -496.391284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.391284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.432165 (E_RNA) where: Base-Base interactions energy: -369.298 where: short stacking energy: -135.006 Base-Backbone interact. energy: -0.562 local terms energy: -132.571865 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 6.041 (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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -495.532063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.222026 (E_RNA) where: Base-Base interactions energy: -375.082 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.645 local terms energy: -123.494264 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -474.343880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.343880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.233613 (E_RNA) where: Base-Base interactions energy: -352.396 where: short stacking energy: -121.920 Base-Backbone interact. energy: 0.200 local terms energy: -126.037285 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 3.890 (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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -472.922660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.922660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470983 (E_RNA) where: Base-Base interactions energy: -349.984 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.284 local terms energy: -129.202514 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -410.641301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.641301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.526193 (E_RNA) where: Base-Base interactions energy: -285.507 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.930 local terms energy: -130.088934 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -445.020818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.020818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.564150 (E_RNA) where: Base-Base interactions energy: -340.489 where: short stacking energy: -124.642 Base-Backbone interact. energy: -1.508 local terms energy: -109.567102 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -32.991 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: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -412.078545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.078545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.248622 (E_RNA) where: Base-Base interactions energy: -310.203 where: short stacking energy: -110.005 Base-Backbone interact. energy: 0.258 local terms energy: -126.303742 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 24.170 (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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -611.964494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.964494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.999769 (E_RNA) where: Base-Base interactions energy: -442.356 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.001 local terms energy: -169.642381 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -33.218 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -594.073411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.073411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.437854 (E_RNA) where: Base-Base interactions energy: -431.266 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.575 local terms energy: -162.596464 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -516.116366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.116366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.410542 (E_RNA) where: Base-Base interactions energy: -384.411 where: short stacking energy: -142.162 Base-Backbone interact. energy: 0.135 local terms energy: -133.134865 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -492.514001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.514001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.405238 (E_RNA) where: Base-Base interactions energy: -366.383 where: short stacking energy: -128.309 Base-Backbone interact. energy: 1.011 local terms energy: -130.034079 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 2.891 (S_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: 31 Temperature: 1.100000 Total energy: -493.562384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.562384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708343 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -134.920 Base-Backbone interact. energy: 0.680 local terms energy: -116.666726 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 6.146 (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: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -466.573880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.573880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.640174 (E_RNA) where: Base-Base interactions energy: -353.963 where: short stacking energy: -137.220 Base-Backbone interact. energy: 0.835 local terms energy: -124.512179 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -33.814 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: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -477.320420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.320420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.173596 (E_RNA) where: Base-Base interactions energy: -350.674 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.101 local terms energy: -129.398384 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -469.533926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.533926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.151467 (E_RNA) where: Base-Base interactions energy: -352.800 where: short stacking energy: -126.043 Base-Backbone interact. energy: 4.466 local terms energy: -124.817380 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -407.015356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.015356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.036769 (E_RNA) where: Base-Base interactions energy: -304.033 where: short stacking energy: -110.446 Base-Backbone interact. energy: -1.291 local terms energy: -106.712418 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 5.021 (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: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -393.552365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.552365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.547649 (E_RNA) where: Base-Base interactions energy: -290.248 where: short stacking energy: -108.035 Base-Backbone interact. energy: -1.048 local terms energy: -111.251649 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -25.966 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: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -596.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164799 (E_RNA) where: Base-Base interactions energy: -436.618 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.000 local terms energy: -160.545953 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -591.529949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796092 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.001 local terms energy: -152.057214 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -526.757982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.757982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847059 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -140.551 Base-Backbone interact. energy: 1.266 local terms energy: -145.795930 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -32.689 Dist. restrs. and SS energy: 4.089 (S_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: 32 Temperature: 1.050000 Total energy: -495.229810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.229810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.787485 (E_RNA) where: Base-Base interactions energy: -367.046 where: short stacking energy: -133.007 Base-Backbone interact. energy: 0.922 local terms energy: -134.664201 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 5.558 (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: 9 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -476.335281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.335281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421209 (E_RNA) where: Base-Base interactions energy: -355.007 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.115 local terms energy: -123.299330 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -465.094263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663165 (E_RNA) where: Base-Base interactions energy: -345.548 where: short stacking energy: -121.925 Base-Backbone interact. energy: -0.082 local terms energy: -121.033672 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -478.464902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.464902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.603605 (E_RNA) where: Base-Base interactions energy: -362.599 where: short stacking energy: -125.607 Base-Backbone interact. energy: 0.404 local terms energy: -117.408604 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 1.139 (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: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -453.941774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.941774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.356243 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.948 local terms energy: -122.577197 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -28.853 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: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -408.432902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.432902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.183935 (E_RNA) where: Base-Base interactions energy: -304.443 where: short stacking energy: -111.782 Base-Backbone interact. energy: 0.888 local terms energy: -112.629672 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 7.751 (S_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: 32 Temperature: 1.350000 Total energy: -377.883856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.883856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.620963 (E_RNA) where: Base-Base interactions energy: -284.361 where: short stacking energy: -97.077 Base-Backbone interact. energy: 1.960 local terms energy: -100.219731 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -596.137626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.137626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.368445 (E_RNA) where: Base-Base interactions energy: -431.628 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.002 local terms energy: -164.737712 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -585.798849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.798849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009923 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -160.908 Base-Backbone interact. energy: -0.444 local terms energy: -158.431223 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -536.308491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.308491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.899037 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -145.291 Base-Backbone interact. energy: -0.232 local terms energy: -138.829068 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -493.053747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.053747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.917410 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.157 local terms energy: -134.371864 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -488.760275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.760275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.287373 (E_RNA) where: Base-Base interactions energy: -364.367 where: short stacking energy: -125.604 Base-Backbone interact. energy: 1.719 local terms energy: -127.639517 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -32.015 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -493.869230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.869230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.381203 (E_RNA) where: Base-Base interactions energy: -361.595 where: short stacking energy: -121.301 Base-Backbone interact. energy: -0.282 local terms energy: -134.504112 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 2.512 (S_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: 33 Temperature: 1.200000 Total energy: -464.117788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.117788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.662338 (E_RNA) where: Base-Base interactions energy: -343.038 where: short stacking energy: -120.929 Base-Backbone interact. energy: -0.282 local terms energy: -125.341850 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -30.780 Dist. restrs. and SS energy: 4.545 (S_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: 33 Temperature: 1.250000 Total energy: -435.286610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.286610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.630162 (E_RNA) where: Base-Base interactions energy: -327.412 where: short stacking energy: -112.818 Base-Backbone interact. energy: -0.017 local terms energy: -115.200682 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 7.344 (S_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: 33 Temperature: 1.300000 Total energy: -392.299640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.299640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.597760 (E_RNA) where: Base-Base interactions energy: -299.104 where: short stacking energy: -102.283 Base-Backbone interact. energy: -0.904 local terms energy: -99.590293 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -24.780 Dist. restrs. and SS energy: 7.298 (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: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -376.956969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.956969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.188349 (E_RNA) where: Base-Base interactions energy: -279.425 where: short stacking energy: -95.079 Base-Backbone interact. energy: 3.705 local terms energy: -109.468678 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -596.734738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.734738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932844 (E_RNA) where: Base-Base interactions energy: -434.177 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.154 local terms energy: -162.601925 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -594.661924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.661924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273347 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.000 local terms energy: -160.277913 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -536.864543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919188 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -138.917 Base-Backbone interact. energy: 1.098 local terms energy: -134.917922 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -495.120129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.120129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.893601 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -131.208 Base-Backbone interact. energy: 4.800 local terms energy: -140.047362 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -503.195003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.195003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848181 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -131.936 Base-Backbone interact. energy: -0.481 local terms energy: -139.090393 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -502.204665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.488065 (E_RNA) where: Base-Base interactions energy: -365.347 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.777 local terms energy: -137.363751 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -467.695806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.695806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.214469 (E_RNA) where: Base-Base interactions energy: -351.534 where: short stacking energy: -123.245 Base-Backbone interact. energy: -1.035 local terms energy: -120.645066 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -35.355 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -442.996453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.996453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169881 (E_RNA) where: Base-Base interactions energy: -330.581 where: short stacking energy: -116.022 Base-Backbone interact. energy: 1.708 local terms energy: -116.296610 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -381.798621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.798621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.866200 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -94.714 Base-Backbone interact. energy: 2.268 local terms energy: -112.776502 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 10.068 (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: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -410.860054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.860054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.796399 (E_RNA) where: Base-Base interactions energy: -314.006 where: short stacking energy: -113.260 Base-Backbone interact. energy: 4.997 local terms energy: -112.786821 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 10.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -603.659561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.659561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.827154 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -167.468 Base-Backbone interact. energy: -0.001 local terms energy: -164.506019 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -590.826337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.826337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.297932 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.261 local terms energy: -155.344700 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -536.589157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.589157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.863212 (E_RNA) where: Base-Base interactions energy: -394.456 where: short stacking energy: -135.012 Base-Backbone interact. energy: -0.398 local terms energy: -146.008746 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -514.803595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.803595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.388061 (E_RNA) where: Base-Base interactions energy: -371.800 where: short stacking energy: -129.013 Base-Backbone interact. energy: -1.854 local terms energy: -141.733206 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -492.023650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.023650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.558689 (E_RNA) where: Base-Base interactions energy: -357.761 where: short stacking energy: -130.415 Base-Backbone interact. energy: -0.464 local terms energy: -141.333517 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 7.535 (S_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: 35 Temperature: 1.150000 Total energy: -482.666977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.666977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650281 (E_RNA) where: Base-Base interactions energy: -362.257 where: short stacking energy: -132.550 Base-Backbone interact. energy: -0.158 local terms energy: -124.235625 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 3.983 (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: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -473.280498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.280498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.126162 (E_RNA) where: Base-Base interactions energy: -358.001 where: short stacking energy: -122.987 Base-Backbone interact. energy: 1.909 local terms energy: -120.034533 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -385.253237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.253237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.986988 (E_RNA) where: Base-Base interactions energy: -292.033 where: short stacking energy: -106.302 Base-Backbone interact. energy: 8.100 local terms energy: -109.054459 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -22.504 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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -438.889920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.889920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.744065 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -109.837 Base-Backbone interact. energy: 0.844 local terms energy: -132.347232 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -28.983 Dist. restrs. and SS energy: 5.854 (S_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: 35 Temperature: 1.350000 Total energy: -405.522263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.522263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.916717 (E_RNA) where: Base-Base interactions energy: -281.468 where: short stacking energy: -92.781 Base-Backbone interact. energy: 3.651 local terms energy: -132.099558 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -24.233 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: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -596.004524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.004524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.493153 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.001 local terms energy: -158.927460 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -594.326691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.326691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.515153 (E_RNA) where: Base-Base interactions energy: -432.682 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.001 local terms energy: -161.832775 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -542.358757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.358757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.406011 (E_RNA) where: Base-Base interactions energy: -397.802 where: short stacking energy: -142.828 Base-Backbone interact. energy: 0.969 local terms energy: -146.572604 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -525.559299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.559299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506026 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.131 local terms energy: -138.099823 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 4.947 (S_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: 36 Temperature: 1.100000 Total energy: -484.509947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.509947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437347 (E_RNA) where: Base-Base interactions energy: -355.680 where: short stacking energy: -132.820 Base-Backbone interact. energy: 2.492 local terms energy: -135.249094 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -475.816791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.816791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.918771 (E_RNA) where: Base-Base interactions energy: -349.991 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.060 local terms energy: -130.867009 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -472.492940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.492940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.011992 (E_RNA) where: Base-Base interactions energy: -358.462 where: short stacking energy: -127.649 Base-Backbone interact. energy: 0.705 local terms energy: -122.254357 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 7.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -400.186652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.186652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.504995 (E_RNA) where: Base-Base interactions energy: -285.257 where: short stacking energy: -102.681 Base-Backbone interact. energy: 0.474 local terms energy: -121.722547 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 6.318 (S_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: 36 Temperature: 1.300000 Total energy: -391.136870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.136870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.828556 (E_RNA) where: Base-Base interactions energy: -288.450 where: short stacking energy: -101.451 Base-Backbone interact. energy: 2.514 local terms energy: -112.891806 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -26.652 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: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -404.071575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.071575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.319951 (E_RNA) where: Base-Base interactions energy: -325.970 where: short stacking energy: -107.849 Base-Backbone interact. energy: 0.884 local terms energy: -90.233909 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 11.248 (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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -601.537601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.845153 (E_RNA) where: Base-Base interactions energy: -434.082 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.122 local terms energy: -167.640949 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -534.130833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.130833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017013 (E_RNA) where: Base-Base interactions energy: -402.479 where: short stacking energy: -143.850 Base-Backbone interact. energy: -0.184 local terms energy: -132.353441 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -589.081701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.081701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.360467 (E_RNA) where: Base-Base interactions energy: -425.617 where: short stacking energy: -155.989 Base-Backbone interact. energy: -0.001 local terms energy: -163.742955 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -527.310608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.310608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.890839 (E_RNA) where: Base-Base interactions energy: -384.539 where: short stacking energy: -137.861 Base-Backbone interact. energy: -0.089 local terms energy: -145.263303 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -490.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.042341 (E_RNA) where: Base-Base interactions energy: -355.477 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.646 local terms energy: -136.918927 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 2.893 (S_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: 37 Temperature: 1.150000 Total energy: -476.934248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.934248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.124028 (E_RNA) where: Base-Base interactions energy: -353.571 where: short stacking energy: -127.499 Base-Backbone interact. energy: 0.306 local terms energy: -131.859605 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -35.834 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: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -465.172998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.172998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.149421 (E_RNA) where: Base-Base interactions energy: -352.443 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.189 local terms energy: -115.516666 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 2.976 (S_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: 37 Temperature: 1.250000 Total energy: -389.204006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.204006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.728568 (E_RNA) where: Base-Base interactions energy: -277.755 where: short stacking energy: -95.053 Base-Backbone interact. energy: -1.845 local terms energy: -116.128737 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -24.935 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: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -388.089299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.089299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.545018 (E_RNA) where: Base-Base interactions energy: -287.367 where: short stacking energy: -104.338 Base-Backbone interact. energy: 1.456 local terms energy: -111.633868 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 9.456 (S_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: 37 Temperature: 1.350000 Total energy: -395.856191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.856191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.037878 (E_RNA) where: Base-Base interactions energy: -295.649 where: short stacking energy: -103.672 Base-Backbone interact. energy: 0.352 local terms energy: -103.740820 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -26.939 Dist. restrs. and SS energy: 3.182 (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: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -604.581497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.581497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965363 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.002 local terms energy: -173.366668 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -549.314989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.314989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935242 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -142.558 Base-Backbone interact. energy: -0.870 local terms energy: -148.459791 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -585.959608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.959608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.094573 (E_RNA) where: Base-Base interactions energy: -430.057 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.002 local terms energy: -156.036040 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -513.676348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.676348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.498837 (E_RNA) where: Base-Base interactions energy: -383.284 where: short stacking energy: -139.251 Base-Backbone interact. energy: -0.439 local terms energy: -133.775607 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -505.978237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.978237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999892 (E_RNA) where: Base-Base interactions energy: -371.338 where: short stacking energy: -125.792 Base-Backbone interact. energy: 0.711 local terms energy: -140.372546 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -470.628588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.628588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.703956 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -121.457 Base-Backbone interact. energy: 2.053 local terms energy: -133.806019 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -458.491136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.491136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.452134 (E_RNA) where: Base-Base interactions energy: -347.840 where: short stacking energy: -120.901 Base-Backbone interact. energy: 0.379 local terms energy: -114.991709 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -406.830674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.830674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.652879 (E_RNA) where: Base-Base interactions energy: -297.971 where: short stacking energy: -110.937 Base-Backbone interact. energy: -0.528 local terms energy: -116.153249 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 7.822 (S_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: 38 Temperature: 1.300000 Total energy: -404.578562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.578562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.882437 (E_RNA) where: Base-Base interactions energy: -307.381 where: short stacking energy: -101.342 Base-Backbone interact. energy: 1.650 local terms energy: -105.150916 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 6.304 (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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -392.784273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.784273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.876425 (E_RNA) where: Base-Base interactions energy: -293.030 where: short stacking energy: -108.642 Base-Backbone interact. energy: 5.057 local terms energy: -114.903219 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 10.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -606.061776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.061776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.272140 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.000 local terms energy: -172.322615 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -598.346023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.504458 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.002 local terms energy: -165.343793 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -538.004862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.004862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039115 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -144.768 Base-Backbone interact. energy: -0.246 local terms energy: -136.813979 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -513.090625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.090625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.253718 (E_RNA) where: Base-Base interactions energy: -385.210 where: short stacking energy: -139.807 Base-Backbone interact. energy: 0.612 local terms energy: -134.655609 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -488.526951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.058604 (E_RNA) where: Base-Base interactions energy: -350.286 where: short stacking energy: -133.760 Base-Backbone interact. energy: 0.069 local terms energy: -143.841018 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.260 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -494.082383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.082383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.230814 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -128.408 Base-Backbone interact. energy: -0.092 local terms energy: -130.818531 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -464.194125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.194125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767384 (E_RNA) where: Base-Base interactions energy: -346.221 where: short stacking energy: -115.840 Base-Backbone interact. energy: -2.275 local terms energy: -119.271742 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 3.573 (S_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: 39 Temperature: 1.250000 Total energy: -408.200770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.200770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.050407 (E_RNA) where: Base-Base interactions energy: -316.096 where: short stacking energy: -117.383 Base-Backbone interact. energy: -0.373 local terms energy: -100.581549 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 8.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -404.647233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.647233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.335434 (E_RNA) where: Base-Base interactions energy: -302.198 where: short stacking energy: -107.019 Base-Backbone interact. energy: -0.622 local terms energy: -112.515054 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 10.688 (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: 39 Temperature: 1.350000 Total energy: -392.240208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.864080 (E_RNA) where: Base-Base interactions energy: -287.891 where: short stacking energy: -92.334 Base-Backbone interact. energy: 1.459 local terms energy: -116.432136 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 10.624 (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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -598.281934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.403875 (E_RNA) where: Base-Base interactions energy: -439.409 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.002 local terms energy: -158.993586 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -593.882705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.334445 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.001 local terms energy: -173.213200 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -529.509427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.509427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.173807 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.650 local terms energy: -132.860362 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -527.339175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.339175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.058231 (E_RNA) where: Base-Base interactions energy: -396.965 where: short stacking energy: -147.906 Base-Backbone interact. energy: 5.755 local terms energy: -137.848443 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -493.233472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.233472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.993823 (E_RNA) where: Base-Base interactions energy: -362.016 where: short stacking energy: -128.007 Base-Backbone interact. energy: -0.244 local terms energy: -131.733155 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -464.578651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.578651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605176 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.113 local terms energy: -117.267017 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -17.814 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -438.180558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.180558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.640529 (E_RNA) where: Base-Base interactions energy: -331.694 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.918 local terms energy: -109.028285 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -24.766 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -441.977861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.977861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.475545 (E_RNA) where: Base-Base interactions energy: -335.382 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.221 local terms energy: -111.872726 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -31.027 Dist. restrs. and SS energy: 5.498 (S_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: 40 Temperature: 1.300000 Total energy: -425.129254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.129254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.844791 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -100.070 Base-Backbone interact. energy: 0.531 local terms energy: -112.482914 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 6.716 (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: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -384.737881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.737881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.368879 (E_RNA) where: Base-Base interactions energy: -301.388 where: short stacking energy: -105.310 Base-Backbone interact. energy: -2.140 local terms energy: -94.932853 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 10.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -602.954121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979282 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -168.292 Base-Backbone interact. energy: -0.006 local terms energy: -164.355581 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -541.085959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.085959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342182 (E_RNA) where: Base-Base interactions energy: -401.158 where: short stacking energy: -142.382 Base-Backbone interact. energy: 2.464 local terms energy: -147.648110 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -594.291578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.291578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.665129 (E_RNA) where: Base-Base interactions energy: -429.567 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.041 local terms energy: -165.056844 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -523.154333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.154333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.300237 (E_RNA) where: Base-Base interactions energy: -392.742 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.469 local terms energy: -132.089172 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -508.230358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243341 (E_RNA) where: Base-Base interactions energy: -376.321 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.021 local terms energy: -138.901880 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.241 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -484.571514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.571514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.462363 (E_RNA) where: Base-Base interactions energy: -365.467 where: short stacking energy: -130.252 Base-Backbone interact. energy: 0.847 local terms energy: -124.842840 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -433.105580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.105580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.621458 (E_RNA) where: Base-Base interactions energy: -337.371 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.222 local terms energy: -103.028472 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -25.598 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -434.524842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.524842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.139703 (E_RNA) where: Base-Base interactions energy: -315.614 where: short stacking energy: -109.435 Base-Backbone interact. energy: -0.189 local terms energy: -127.336715 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 8.615 (S_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: 41 Temperature: 1.300000 Total energy: -426.611146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.611146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.547331 (E_RNA) where: Base-Base interactions energy: -318.790 where: short stacking energy: -115.311 Base-Backbone interact. energy: -0.333 local terms energy: -113.424765 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -29.535 Dist. restrs. and SS energy: 5.936 (S_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: 41 Temperature: 1.350000 Total energy: -390.035168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.035168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.761000 (E_RNA) where: Base-Base interactions energy: -295.357 where: short stacking energy: -100.503 Base-Backbone interact. energy: 0.109 local terms energy: -104.513078 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 9.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -604.342776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.342776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407889 (E_RNA) where: Base-Base interactions energy: -432.734 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.003 local terms energy: -171.670351 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -540.568611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.568611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572830 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -145.542 Base-Backbone interact. energy: 0.655 local terms energy: -140.322470 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 4.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -587.630009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.630009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202893 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.011 local terms energy: -159.117859 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -517.734106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710001 (E_RNA) where: Base-Base interactions energy: -381.578 where: short stacking energy: -135.820 Base-Backbone interact. energy: -0.463 local terms energy: -136.669108 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -515.945471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.945471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.958580 (E_RNA) where: Base-Base interactions energy: -381.107 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.134 local terms energy: -139.717501 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -487.291885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.291885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.668528 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -138.608 Base-Backbone interact. energy: 5.587 local terms energy: -120.261200 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 6.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -433.909515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.909515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.838507 (E_RNA) where: Base-Base interactions energy: -329.114 where: short stacking energy: -119.887 Base-Backbone interact. energy: 1.707 local terms energy: -112.431285 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -432.663309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.663309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.050716 (E_RNA) where: Base-Base interactions energy: -328.709 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.868 local terms energy: -112.474346 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 9.387 (S_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: 42 Temperature: 1.300000 Total energy: -395.599712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.095404 (E_RNA) where: Base-Base interactions energy: -296.386 where: short stacking energy: -113.949 Base-Backbone interact. energy: 2.214 local terms energy: -111.923852 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 10.496 (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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -429.313399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.313399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.166757 (E_RNA) where: Base-Base interactions energy: -324.394 where: short stacking energy: -106.318 Base-Backbone interact. energy: -0.477 local terms energy: -113.296301 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -602.108446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.108446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.672790 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.002 local terms energy: -175.188156 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -598.618495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.618495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774119 (E_RNA) where: Base-Base interactions energy: -437.369 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.001 local terms energy: -163.166739 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -530.273398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.273398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.624222 (E_RNA) where: Base-Base interactions energy: -386.434 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.717 local terms energy: -147.472323 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -516.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.621174 (E_RNA) where: Base-Base interactions energy: -378.567 where: short stacking energy: -129.603 Base-Backbone interact. energy: -0.048 local terms energy: -142.006852 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -521.782498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.782498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.128581 (E_RNA) where: Base-Base interactions energy: -382.822 where: short stacking energy: -133.008 Base-Backbone interact. energy: 0.431 local terms energy: -140.737240 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -480.547710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.547710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.074047 (E_RNA) where: Base-Base interactions energy: -356.827 where: short stacking energy: -122.010 Base-Backbone interact. energy: 0.605 local terms energy: -131.852469 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -437.422281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.422281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.601530 (E_RNA) where: Base-Base interactions energy: -334.121 where: short stacking energy: -117.477 Base-Backbone interact. energy: 2.145 local terms energy: -111.626038 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -436.299048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.299048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.723523 (E_RNA) where: Base-Base interactions energy: -322.514 where: short stacking energy: -120.386 Base-Backbone interact. energy: 1.349 local terms energy: -122.558504 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -24.775 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: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -409.926694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.926694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.766565 (E_RNA) where: Base-Base interactions energy: -309.598 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.531 local terms energy: -107.638206 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -25.197 Dist. restrs. and SS energy: 7.840 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -449.468586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.468586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.723205 (E_RNA) where: Base-Base interactions energy: -348.221 where: short stacking energy: -115.915 Base-Backbone interact. energy: 7.834 local terms energy: -115.336401 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 6.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -606.134831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.134831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570358 (E_RNA) where: Base-Base interactions energy: -440.031 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.294 local terms energy: -166.255730 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -595.515673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.515673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599209 (E_RNA) where: Base-Base interactions energy: -434.732 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.158 local terms energy: -160.708857 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -526.445596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.445596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.724335 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -148.402 Base-Backbone interact. energy: 0.538 local terms energy: -141.901338 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 6.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -521.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.186883 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -137.688 Base-Backbone interact. energy: -0.429 local terms energy: -128.056037 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -33.659 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: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -506.007443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.838033 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.796 local terms energy: -122.387346 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 3.831 (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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -463.151463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.151463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.842884 (E_RNA) where: Base-Base interactions energy: -340.802 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.785 local terms energy: -128.255553 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -446.872400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.872400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.462937 (E_RNA) where: Base-Base interactions energy: -332.691 where: short stacking energy: -112.747 Base-Backbone interact. energy: -0.200 local terms energy: -122.572116 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 8.591 (S_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: 44 Temperature: 1.250000 Total energy: -412.379976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.379976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.387926 (E_RNA) where: Base-Base interactions energy: -306.896 where: short stacking energy: -105.621 Base-Backbone interact. energy: 3.585 local terms energy: -117.076600 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 8.008 (S_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: 44 Temperature: 1.300000 Total energy: -413.264553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.264553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.300550 (E_RNA) where: Base-Base interactions energy: -308.378 where: short stacking energy: -111.403 Base-Backbone interact. energy: 4.208 local terms energy: -114.131257 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -387.544175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.544175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.852806 (E_RNA) where: Base-Base interactions energy: -292.318 where: short stacking energy: -108.891 Base-Backbone interact. energy: 1.776 local terms energy: -106.310576 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -25.400 Dist. restrs. and SS energy: 9.309 (S_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: 45 Temperature: 0.900000 Total energy: -605.204300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.204300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640629 (E_RNA) where: Base-Base interactions energy: -436.229 where: short stacking energy: -169.599 Base-Backbone interact. energy: -0.122 local terms energy: -169.288985 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -32.969 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -584.906221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.906221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329929 (E_RNA) where: Base-Base interactions energy: -423.629 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.001 local terms energy: -161.700673 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -526.659605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.952865 (E_RNA) where: Base-Base interactions energy: -387.070 where: short stacking energy: -128.895 Base-Backbone interact. energy: -0.578 local terms energy: -143.304884 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 4.293 (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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -533.361077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.361077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480617 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.223 local terms energy: -138.338881 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -505.647415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.647415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.177277 (E_RNA) where: Base-Base interactions energy: -370.829 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.698 local terms energy: -136.650383 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -455.925985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.925985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.993908 (E_RNA) where: Base-Base interactions energy: -344.405 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.281 local terms energy: -123.308016 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -27.159 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -449.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.696287 (E_RNA) where: Base-Base interactions energy: -336.687 where: short stacking energy: -120.989 Base-Backbone interact. energy: 2.503 local terms energy: -119.512346 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -456.150377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.150377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.554597 (E_RNA) where: Base-Base interactions energy: -343.234 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.102 local terms energy: -122.218851 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 9.404 (S_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: 45 Temperature: 1.300000 Total energy: -390.763038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.763038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.284828 (E_RNA) where: Base-Base interactions energy: -300.023 where: short stacking energy: -108.013 Base-Backbone interact. energy: -0.574 local terms energy: -100.687218 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 10.522 (S_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: 45 Temperature: 1.350000 Total energy: -382.415889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.415889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.740224 (E_RNA) where: Base-Base interactions energy: -282.006 where: short stacking energy: -109.721 Base-Backbone interact. energy: -0.814 local terms energy: -109.920068 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -23.447 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: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -598.237153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.237153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570666 (E_RNA) where: Base-Base interactions energy: -437.565 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.001 local terms energy: -161.004769 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -589.636181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.636181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967615 (E_RNA) where: Base-Base interactions energy: -431.557 where: short stacking energy: -164.619 Base-Backbone interact. energy: -0.001 local terms energy: -159.700824 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -541.277537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.277537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.054490 (E_RNA) where: Base-Base interactions energy: -399.922 where: short stacking energy: -141.034 Base-Backbone interact. energy: 0.890 local terms energy: -143.022982 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.777 (S_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: 46 Temperature: 1.050000 Total energy: -519.316552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.316552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.845320 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -143.877 Base-Backbone interact. energy: -0.200 local terms energy: -138.779546 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -507.976573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.976573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.786175 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -138.016 Base-Backbone interact. energy: 2.249 local terms energy: -137.779446 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -431.536518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.536518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.762202 (E_RNA) where: Base-Base interactions energy: -319.897 where: short stacking energy: -107.968 Base-Backbone interact. energy: 6.102 local terms energy: -121.966459 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -446.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.735628 (E_RNA) where: Base-Base interactions energy: -326.918 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.619 local terms energy: -125.198267 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -34.428 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: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -446.532198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.532198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.617917 (E_RNA) where: Base-Base interactions energy: -326.802 where: short stacking energy: -115.561 Base-Backbone interact. energy: -1.471 local terms energy: -123.345534 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -411.890597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.890597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.727703 (E_RNA) where: Base-Base interactions energy: -302.516 where: short stacking energy: -104.727 Base-Backbone interact. energy: 0.252 local terms energy: -119.464071 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -366.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.520835 (E_RNA) where: Base-Base interactions energy: -279.418 where: short stacking energy: -96.245 Base-Backbone interact. energy: 3.548 local terms energy: -101.650665 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -592.640083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.792569 (E_RNA) where: Base-Base interactions energy: -432.411 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.000 local terms energy: -160.381761 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -587.058004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.234000 (E_RNA) where: Base-Base interactions energy: -428.755 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.001 local terms energy: -159.187980 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.176 (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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -543.275788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.188439 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -140.491 Base-Backbone interact. energy: 0.810 local terms energy: -151.643887 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -529.978961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.978961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.004203 (E_RNA) where: Base-Base interactions energy: -392.108 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.215 local terms energy: -138.681236 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -43.209 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -517.825006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.825006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371599 (E_RNA) where: Base-Base interactions energy: -380.430 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.720 local terms energy: -141.221221 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -468.244384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.244384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.994688 (E_RNA) where: Base-Base interactions energy: -362.606 where: short stacking energy: -126.706 Base-Backbone interact. energy: -0.861 local terms energy: -107.527001 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -424.044303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.044303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.868443 (E_RNA) where: Base-Base interactions energy: -304.909 where: short stacking energy: -109.093 Base-Backbone interact. energy: 2.106 local terms energy: -133.066262 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 11.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -447.332116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.332116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.019238 (E_RNA) where: Base-Base interactions energy: -336.121 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.095 local terms energy: -114.803414 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 3.687 (S_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: 47 Temperature: 1.300000 Total energy: -418.104555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.104555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.876734 (E_RNA) where: Base-Base interactions energy: -320.177 where: short stacking energy: -104.582 Base-Backbone interact. energy: -0.834 local terms energy: -105.865646 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 8.772 (S_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: 47 Temperature: 1.350000 Total energy: -388.997719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.997719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.602720 (E_RNA) where: Base-Base interactions energy: -297.103 where: short stacking energy: -99.925 Base-Backbone interact. energy: 3.164 local terms energy: -99.664037 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 4.605 (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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -597.874362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047827 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.002 local terms energy: -156.722873 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -598.098813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.098813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.343716 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.251 local terms energy: -167.490697 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -556.914806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.914806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.433611 (E_RNA) where: Base-Base interactions energy: -413.409 where: short stacking energy: -147.608 Base-Backbone interact. energy: 3.749 local terms energy: -149.772858 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -533.721499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.552525 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.525 local terms energy: -135.054542 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -512.074189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.074189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.751918 (E_RNA) where: Base-Base interactions energy: -379.176 where: short stacking energy: -137.344 Base-Backbone interact. energy: 4.790 local terms energy: -138.366059 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -454.959719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.959719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.982485 (E_RNA) where: Base-Base interactions energy: -333.821 where: short stacking energy: -120.847 Base-Backbone interact. energy: 1.155 local terms energy: -128.317006 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 6.023 (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: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -452.043866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.043866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624643 (E_RNA) where: Base-Base interactions energy: -340.840 where: short stacking energy: -129.202 Base-Backbone interact. energy: 2.659 local terms energy: -118.443608 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -425.567259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.567259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.296925 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -102.553 Base-Backbone interact. energy: -1.491 local terms energy: -124.622185 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 5.730 (S_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: 48 Temperature: 1.300000 Total energy: -379.710429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.710429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.463930 (E_RNA) where: Base-Base interactions energy: -278.933 where: short stacking energy: -92.761 Base-Backbone interact. energy: 2.998 local terms energy: -107.528651 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -400.754250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.754250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.801088 (E_RNA) where: Base-Base interactions energy: -319.543 where: short stacking energy: -108.549 Base-Backbone interact. energy: -0.371 local terms energy: -90.887945 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 10.047 (S_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: 49 Temperature: 0.900000 Total energy: -593.434856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.897892 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -167.034 Base-Backbone interact. energy: 0.797 local terms energy: -163.068931 where: bonds (distance) C4'-P energy: -31.147 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -586.623898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.623898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.078350 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -160.196 Base-Backbone interact. energy: 2.395 local terms energy: -163.527208 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -543.514129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.514129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970432 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.363 local terms energy: -137.115388 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -532.190762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.190762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.729734 (E_RNA) where: Base-Base interactions energy: -388.668 where: short stacking energy: -137.765 Base-Backbone interact. energy: -0.965 local terms energy: -143.096355 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -514.791873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.791873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.677529 (E_RNA) where: Base-Base interactions energy: -392.216 where: short stacking energy: -145.016 Base-Backbone interact. energy: 0.596 local terms energy: -126.056969 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -461.668045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.668045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215746 (E_RNA) where: Base-Base interactions energy: -348.365 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.200 local terms energy: -116.650778 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -460.773901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.773901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.584621 (E_RNA) where: Base-Base interactions energy: -351.026 where: short stacking energy: -123.355 Base-Backbone interact. energy: 6.077 local terms energy: -118.636120 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -405.610960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.610960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.156163 (E_RNA) where: Base-Base interactions energy: -304.392 where: short stacking energy: -99.050 Base-Backbone interact. energy: 1.285 local terms energy: -111.049550 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 8.545 (S_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: 49 Temperature: 1.300000 Total energy: -407.385203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.385203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.373516 (E_RNA) where: Base-Base interactions energy: -306.328 where: short stacking energy: -108.213 Base-Backbone interact. energy: 3.103 local terms energy: -110.148013 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 5.988 (S_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: -385.404952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.404952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.073287 (E_RNA) where: Base-Base interactions energy: -290.673 where: short stacking energy: -96.529 Base-Backbone interact. energy: -0.828 local terms energy: -105.571842 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 11.668 (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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -599.792706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.792706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.904061 (E_RNA) where: Base-Base interactions energy: -440.127 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.001 local terms energy: -159.776979 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -598.628525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.628525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.743087 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.007 local terms energy: -160.473182 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -542.910029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.910029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.892728 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -147.121 Base-Backbone interact. energy: -0.697 local terms energy: -134.281873 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -41.360 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -549.382364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.382364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.178015 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.586 local terms energy: -142.979233 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -528.782472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.887743 (E_RNA) where: Base-Base interactions energy: -401.488 where: short stacking energy: -145.012 Base-Backbone interact. energy: 0.210 local terms energy: -128.610060 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -447.830634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.830634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.647400 (E_RNA) where: Base-Base interactions energy: -317.996 where: short stacking energy: -120.401 Base-Backbone interact. energy: -0.786 local terms energy: -132.865789 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -442.775100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.775100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.186932 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -117.976 Base-Backbone interact. energy: 3.609 local terms energy: -114.449254 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -418.415190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.415190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.228486 (E_RNA) where: Base-Base interactions energy: -316.078 where: short stacking energy: -107.718 Base-Backbone interact. energy: 5.932 local terms energy: -115.082863 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -401.550647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.550647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.877482 (E_RNA) where: Base-Base interactions energy: -301.345 where: short stacking energy: -106.113 Base-Backbone interact. energy: -1.234 local terms energy: -104.298515 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -402.659386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.659386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.424790 (E_RNA) where: Base-Base interactions energy: -306.844 where: short stacking energy: -113.395 Base-Backbone interact. energy: -1.217 local terms energy: -106.364191 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 11.765 (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: 51 Temperature: 0.900000 Total energy: -600.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.585682 (E_RNA) where: Base-Base interactions energy: -438.173 where: short stacking energy: -168.712 Base-Backbone interact. energy: -0.002 local terms energy: -162.411492 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -47.817 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -602.827197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.827197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.947239 (E_RNA) where: Base-Base interactions energy: -437.233 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.003 local terms energy: -165.711511 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -539.259289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268184 (E_RNA) where: Base-Base interactions energy: -390.869 where: short stacking energy: -144.337 Base-Backbone interact. energy: -1.019 local terms energy: -150.380655 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -42.748 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -535.972167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.972167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.580362 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.709 local terms energy: -143.350886 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -525.213430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.902606 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -139.396 Base-Backbone interact. energy: -1.133 local terms energy: -127.212382 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -456.039139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.039139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.613000 (E_RNA) where: Base-Base interactions energy: -341.869 where: short stacking energy: -123.349 Base-Backbone interact. energy: 1.112 local terms energy: -118.856147 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -441.741097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.741097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.360690 (E_RNA) where: Base-Base interactions energy: -327.374 where: short stacking energy: -116.534 Base-Backbone interact. energy: -2.586 local terms energy: -117.400762 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -400.467117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.467117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.354941 (E_RNA) where: Base-Base interactions energy: -313.358 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.267 local terms energy: -101.729119 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 14.888 (S_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: 51 Temperature: 1.300000 Total energy: -387.164234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.164234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.981931 (E_RNA) where: Base-Base interactions energy: -287.518 where: short stacking energy: -91.994 Base-Backbone interact. energy: -1.362 local terms energy: -109.101838 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 10.818 (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: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -416.393431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.393431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.183074 (E_RNA) where: Base-Base interactions energy: -312.912 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.589 local terms energy: -116.682548 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 13.790 (S_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: 52 Temperature: 0.900000 Total energy: -598.882800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.882800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.303723 (E_RNA) where: Base-Base interactions energy: -443.909 where: short stacking energy: -167.522 Base-Backbone interact. energy: -0.004 local terms energy: -155.390008 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -589.114742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.114742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.378713 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -159.304 Base-Backbone interact. energy: -0.000 local terms energy: -169.348502 where: bonds (distance) C4'-P energy: -34.490 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -552.857565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.857565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.514637 (E_RNA) where: Base-Base interactions energy: -407.000 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.034 local terms energy: -146.480619 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -547.130207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.130207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.601014 (E_RNA) where: Base-Base interactions energy: -404.769 where: short stacking energy: -146.317 Base-Backbone interact. energy: 0.785 local terms energy: -143.616299 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -521.441001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.128899 (E_RNA) where: Base-Base interactions energy: -382.400 where: short stacking energy: -139.401 Base-Backbone interact. energy: 0.782 local terms energy: -144.510369 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -460.753604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.753604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.821897 (E_RNA) where: Base-Base interactions energy: -345.936 where: short stacking energy: -122.510 Base-Backbone interact. energy: -0.855 local terms energy: -119.029979 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -430.194058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.194058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.804999 (E_RNA) where: Base-Base interactions energy: -327.455 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.246 local terms energy: -112.104168 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 9.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -416.471264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.471264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.660121 (E_RNA) where: Base-Base interactions energy: -308.146 where: short stacking energy: -108.096 Base-Backbone interact. energy: -1.104 local terms energy: -119.409959 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 12.189 (S_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: 52 Temperature: 1.300000 Total energy: -365.762483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.762483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.285795 (E_RNA) where: Base-Base interactions energy: -287.176 where: short stacking energy: -103.062 Base-Backbone interact. energy: 1.054 local terms energy: -99.163311 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 19.523 (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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -422.244767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.244767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.693579 (E_RNA) where: Base-Base interactions energy: -313.467 where: short stacking energy: -113.662 Base-Backbone interact. energy: -0.993 local terms energy: -120.233016 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -34.539 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -600.420905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.420905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902350 (E_RNA) where: Base-Base interactions energy: -439.244 where: short stacking energy: -169.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.656946 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -589.881635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.881635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051558 (E_RNA) where: Base-Base interactions energy: -426.080 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.002 local terms energy: -164.716502 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -562.448753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908765 (E_RNA) where: Base-Base interactions energy: -415.518 where: short stacking energy: -150.743 Base-Backbone interact. energy: 2.617 local terms energy: -150.007522 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -541.777360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.777360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053423 (E_RNA) where: Base-Base interactions energy: -397.235 where: short stacking energy: -145.283 Base-Backbone interact. energy: 0.079 local terms energy: -144.897494 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -533.297169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.527367 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -137.295 Base-Backbone interact. energy: 0.603 local terms energy: -144.862462 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -461.509404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.509404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.930272 (E_RNA) where: Base-Base interactions energy: -348.759 where: short stacking energy: -110.773 Base-Backbone interact. energy: 3.920 local terms energy: -119.091395 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -25.080 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -448.147792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.147792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.757782 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -123.439 Base-Backbone interact. energy: -0.277 local terms energy: -109.023539 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -30.550 Dist. restrs. and SS energy: 4.610 (S_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: 53 Temperature: 1.250000 Total energy: -414.872228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.872228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.841217 (E_RNA) where: Base-Base interactions energy: -312.679 where: short stacking energy: -110.222 Base-Backbone interact. energy: 1.548 local terms energy: -114.710132 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 10.969 (S_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: 53 Temperature: 1.300000 Total energy: -419.900920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.900920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.556138 (E_RNA) where: Base-Base interactions energy: -325.146 where: short stacking energy: -113.249 Base-Backbone interact. energy: 1.727 local terms energy: -110.136987 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -25.656 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: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -393.490032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.490032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.614058 (E_RNA) where: Base-Base interactions energy: -304.095 where: short stacking energy: -108.713 Base-Backbone interact. energy: 0.313 local terms energy: -99.831372 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 10.124 (S_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: 54 Temperature: 0.900000 Total energy: -607.297951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368876 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.003 local terms energy: -173.264729 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -34.626 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -597.583367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.827775 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.002 local terms energy: -161.216255 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -560.401790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.401790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.986504 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -149.309 Base-Backbone interact. energy: 1.062 local terms energy: -151.762681 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 2.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -554.428390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.428390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.161975 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -149.927 Base-Backbone interact. energy: 0.362 local terms energy: -142.685059 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -529.567413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.567413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.703711 (E_RNA) where: Base-Base interactions energy: -391.827 where: short stacking energy: -142.291 Base-Backbone interact. energy: -0.261 local terms energy: -139.615349 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -439.271067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.271067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.271448 (E_RNA) where: Base-Base interactions energy: -319.428 where: short stacking energy: -119.191 Base-Backbone interact. energy: 0.748 local terms energy: -126.592330 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -32.452 Dist. restrs. and SS energy: 6.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -466.904588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.904588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.241343 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -123.504 Base-Backbone interact. energy: -0.249 local terms energy: -123.956459 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -30.145 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -432.512242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.512242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.874821 (E_RNA) where: Base-Base interactions energy: -330.586 where: short stacking energy: -111.909 Base-Backbone interact. energy: 0.498 local terms energy: -111.786851 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -30.672 Dist. restrs. and SS energy: 9.363 (S_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: 54 Temperature: 1.300000 Total energy: -410.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.081112 (E_RNA) where: Base-Base interactions energy: -311.711 where: short stacking energy: -111.082 Base-Backbone interact. energy: 4.227 local terms energy: -110.764716 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -29.148 Dist. restrs. and SS energy: 7.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -383.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.027057 (E_RNA) where: Base-Base interactions energy: -290.279 where: short stacking energy: -102.674 Base-Backbone interact. energy: -0.602 local terms energy: -104.146118 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -26.037 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.566708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.566708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.926056 (E_RNA) where: Base-Base interactions energy: -436.639 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.295 local terms energy: -166.557363 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -595.396756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555406 (E_RNA) where: Base-Base interactions energy: -435.642 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.002 local terms energy: -159.911522 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -558.123988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485558 (E_RNA) where: Base-Base interactions energy: -404.560 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.746 local terms energy: -153.178682 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -544.074076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.074076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.289921 (E_RNA) where: Base-Base interactions energy: -406.631 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.132 local terms energy: -137.526534 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -537.707169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.707169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277871 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -144.261 Base-Backbone interact. energy: -0.613 local terms energy: -144.849977 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -467.759856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.431406 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.013 local terms energy: -112.758308 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -29.416 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -448.970938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.970938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128461 (E_RNA) where: Base-Base interactions energy: -335.545 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.946 local terms energy: -118.637588 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 6.158 (S_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: 55 Temperature: 1.250000 Total energy: -442.441863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.441863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.253747 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -109.626 Base-Backbone interact. energy: -0.231 local terms energy: -126.001090 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -30.307 Dist. restrs. and SS energy: 6.812 (S_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: 55 Temperature: 1.300000 Total energy: -420.475069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.475069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.668886 (E_RNA) where: Base-Base interactions energy: -314.247 where: short stacking energy: -117.796 Base-Backbone interact. energy: 6.163 local terms energy: -119.585240 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -28.298 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: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -370.829407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.829407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.370605 (E_RNA) where: Base-Base interactions energy: -283.811 where: short stacking energy: -110.949 Base-Backbone interact. energy: -1.690 local terms energy: -103.869144 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -25.004 Dist. restrs. and SS energy: 18.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -602.543809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.543809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.648064 (E_RNA) where: Base-Base interactions energy: -435.657 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.292 local terms energy: -166.698741 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -590.566751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835634 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.000 local terms energy: -163.082604 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -547.054588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.054588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.399247 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -139.926 Base-Backbone interact. energy: 1.946 local terms energy: -150.616299 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -539.417830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301723 (E_RNA) where: Base-Base interactions energy: -392.133 where: short stacking energy: -140.878 Base-Backbone interact. energy: 2.798 local terms energy: -150.966484 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -544.263516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.687265 (E_RNA) where: Base-Base interactions energy: -403.626 where: short stacking energy: -141.227 Base-Backbone interact. energy: 1.731 local terms energy: -142.792583 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -474.246107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.246107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.341973 (E_RNA) where: Base-Base interactions energy: -364.572 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.106 local terms energy: -116.664229 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -457.698446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.698446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.569160 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.132 local terms energy: -108.643793 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -440.138709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.138709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.223292 (E_RNA) where: Base-Base interactions energy: -331.966 where: short stacking energy: -118.437 Base-Backbone interact. energy: 0.965 local terms energy: -115.222405 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 6.085 (S_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: 56 Temperature: 1.300000 Total energy: -406.348460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.348460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.012454 (E_RNA) where: Base-Base interactions energy: -302.473 where: short stacking energy: -113.903 Base-Backbone interact. energy: -1.593 local terms energy: -114.946369 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -23.698 Dist. restrs. and SS energy: 12.664 (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: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -393.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.116990 (E_RNA) where: Base-Base interactions energy: -303.847 where: short stacking energy: -103.798 Base-Backbone interact. energy: 3.715 local terms energy: -99.984286 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 6.630 (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: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -599.663839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.663839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.813908 (E_RNA) where: Base-Base interactions energy: -432.971 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.000 local terms energy: -167.018262 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -597.806137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.806137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116116 (E_RNA) where: Base-Base interactions energy: -427.519 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.003 local terms energy: -170.594150 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -549.945548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.945548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.098512 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -145.281 Base-Backbone interact. energy: 0.735 local terms energy: -151.207495 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -540.582540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.582540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620486 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -136.541 Base-Backbone interact. energy: 2.055 local terms energy: -146.821905 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -539.637602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.637602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.235727 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.596 local terms energy: -143.293767 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -472.274079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.274079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.047974 (E_RNA) where: Base-Base interactions energy: -361.297 where: short stacking energy: -127.804 Base-Backbone interact. energy: 3.241 local terms energy: -121.991715 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -33.090 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -484.975838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.975838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.847290 (E_RNA) where: Base-Base interactions energy: -353.140 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.069 local terms energy: -136.638682 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -436.997474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.997474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.741036 (E_RNA) where: Base-Base interactions energy: -329.162 where: short stacking energy: -123.582 Base-Backbone interact. energy: -0.639 local terms energy: -122.939947 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -29.229 Dist. restrs. and SS energy: 15.744 (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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -412.392815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.392815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.632532 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -100.020 Base-Backbone interact. energy: -0.868 local terms energy: -119.630354 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 8.240 (S_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: -384.506996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.506996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.339253 (E_RNA) where: Base-Base interactions energy: -277.605 where: short stacking energy: -105.513 Base-Backbone interact. energy: -1.501 local terms energy: -115.328226 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 8.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -602.233904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500543 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.003 local terms energy: -167.737550 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -585.464732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645742 (E_RNA) where: Base-Base interactions energy: -430.142 where: short stacking energy: -159.145 Base-Backbone interact. energy: -0.001 local terms energy: -155.986725 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -543.318064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.318064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.105453 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -143.867 Base-Backbone interact. energy: 1.623 local terms energy: -150.120882 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -534.796178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.796178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274324 (E_RNA) where: Base-Base interactions energy: -403.001 where: short stacking energy: -139.477 Base-Backbone interact. energy: 2.951 local terms energy: -137.224279 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 2.478 (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: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -478.751472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.751472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.664936 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.971 local terms energy: -142.421024 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 3.913 (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: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -511.317642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.317642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.009189 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -139.896 Base-Backbone interact. energy: 0.782 local terms energy: -130.843876 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -457.284764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.284764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.621698 (E_RNA) where: Base-Base interactions energy: -345.704 where: short stacking energy: -131.576 Base-Backbone interact. energy: -0.015 local terms energy: -116.902318 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 5.337 (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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -432.558365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.558365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.021987 (E_RNA) where: Base-Base interactions energy: -318.472 where: short stacking energy: -113.126 Base-Backbone interact. energy: -1.343 local terms energy: -119.206733 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 6.464 (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: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -401.909086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.909086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.247986 (E_RNA) where: Base-Base interactions energy: -293.877 where: short stacking energy: -106.693 Base-Backbone interact. energy: 0.697 local terms energy: -116.068118 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -408.405095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.405095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.342830 (E_RNA) where: Base-Base interactions energy: -308.012 where: short stacking energy: -108.381 Base-Backbone interact. energy: -1.041 local terms energy: -109.289493 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 9.938 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -600.344821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.344821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.402646 (E_RNA) where: Base-Base interactions energy: -445.599 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.007 local terms energy: -156.196033 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -581.896302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.896302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.014435 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -160.229 Base-Backbone interact. energy: -0.002 local terms energy: -158.724460 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -549.894070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.265548 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -148.638 Base-Backbone interact. energy: 0.004 local terms energy: -136.999393 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -529.511341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.944017 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -144.937 Base-Backbone interact. energy: -0.664 local terms energy: -148.507651 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -491.773802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.773802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.990173 (E_RNA) where: Base-Base interactions energy: -350.361 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.176 local terms energy: -146.453230 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 5.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -474.411277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.234927 (E_RNA) where: Base-Base interactions energy: -357.356 where: short stacking energy: -126.600 Base-Backbone interact. energy: 0.348 local terms energy: -120.226944 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -32.386 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -508.611315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.109285 (E_RNA) where: Base-Base interactions energy: -363.491 where: short stacking energy: -130.352 Base-Backbone interact. energy: -0.680 local terms energy: -145.938028 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -425.689974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.689974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.473115 (E_RNA) where: Base-Base interactions energy: -323.847 where: short stacking energy: -108.694 Base-Backbone interact. energy: -0.703 local terms energy: -106.188031 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 4.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -405.063622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.063622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.595709 (E_RNA) where: Base-Base interactions energy: -302.773 where: short stacking energy: -105.026 Base-Backbone interact. energy: 5.193 local terms energy: -113.652579 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -394.399593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.399593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.556226 (E_RNA) where: Base-Base interactions energy: -297.062 where: short stacking energy: -102.980 Base-Backbone interact. energy: 0.975 local terms energy: -111.469254 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 13.157 (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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -599.529986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.529986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.792725 (E_RNA) where: Base-Base interactions energy: -437.991 where: short stacking energy: -167.346 Base-Backbone interact. energy: -0.001 local terms energy: -166.800477 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -585.245461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.245461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.356207 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.001 local terms energy: -155.123684 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -541.420241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.769367 (E_RNA) where: Base-Base interactions energy: -389.280 where: short stacking energy: -148.088 Base-Backbone interact. energy: 0.304 local terms energy: -155.792912 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 3.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -542.982204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.982204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192564 (E_RNA) where: Base-Base interactions energy: -407.632 where: short stacking energy: -145.871 Base-Backbone interact. energy: 2.197 local terms energy: -140.757800 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -500.932825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.932825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.571122 (E_RNA) where: Base-Base interactions energy: -370.816 where: short stacking energy: -130.815 Base-Backbone interact. energy: -0.000 local terms energy: -134.755408 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -484.589462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.589462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.802780 (E_RNA) where: Base-Base interactions energy: -352.802 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.549 local terms energy: -133.451470 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 2.213 (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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -526.910207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.910207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228946 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -140.319 Base-Backbone interact. energy: 1.685 local terms energy: -142.140751 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -406.633980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.633980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.380606 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.768 local terms energy: -119.026799 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 9.747 (S_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: 60 Temperature: 1.300000 Total energy: -409.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.022547 (E_RNA) where: Base-Base interactions energy: -300.373 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.944 local terms energy: -117.704922 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 9.672 (S_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: -391.753111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.753111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.129478 (E_RNA) where: Base-Base interactions energy: -286.923 where: short stacking energy: -104.494 Base-Backbone interact. energy: 0.085 local terms energy: -109.291558 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 4.376 (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: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -595.974290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.386403 (E_RNA) where: Base-Base interactions energy: -432.881 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.025 local terms energy: -165.646730 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -554.049355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.049355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.197953 (E_RNA) where: Base-Base interactions energy: -405.788 where: short stacking energy: -149.716 Base-Backbone interact. energy: -0.322 local terms energy: -149.088092 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -587.593861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.593861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.600969 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.045 local terms energy: -158.808929 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -549.637349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.637349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144024 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -143.766 Base-Backbone interact. energy: -0.923 local terms energy: -139.336710 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -481.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.274708 (E_RNA) where: Base-Base interactions energy: -353.958 where: short stacking energy: -124.156 Base-Backbone interact. energy: 1.496 local terms energy: -136.813177 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -32.633 Dist. restrs. and SS energy: 7.857 (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: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -537.415108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.415108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.928019 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -147.067 Base-Backbone interact. energy: -2.528 local terms energy: -132.910636 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -459.353685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.353685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.435014 (E_RNA) where: Base-Base interactions energy: -348.502 where: short stacking energy: -124.346 Base-Backbone interact. energy: -0.791 local terms energy: -115.141446 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 5.081 (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: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -419.097963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.097963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.975061 (E_RNA) where: Base-Base interactions energy: -313.856 where: short stacking energy: -113.317 Base-Backbone interact. energy: 4.953 local terms energy: -119.071810 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 8.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -398.401242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.401242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.434065 (E_RNA) where: Base-Base interactions energy: -293.001 where: short stacking energy: -115.613 Base-Backbone interact. energy: 1.170 local terms energy: -118.602825 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 12.033 (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: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -384.735045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.735045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.944663 (E_RNA) where: Base-Base interactions energy: -283.021 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.527 local terms energy: -106.396967 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -601.111755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.111755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.514881 (E_RNA) where: Base-Base interactions energy: -439.079 where: short stacking energy: -166.710 Base-Backbone interact. energy: -0.575 local terms energy: -161.987117 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -563.159843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.159843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.261086 (E_RNA) where: Base-Base interactions energy: -418.784 where: short stacking energy: -148.742 Base-Backbone interact. energy: -1.083 local terms energy: -143.394216 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -545.476274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.476274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.419729 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.633 local terms energy: -138.994634 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -570.700881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.913018 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.306 local terms energy: -151.544127 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -541.123242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.123242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134780 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -148.674 Base-Backbone interact. energy: 0.284 local terms energy: -146.485083 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -490.312358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.016263 (E_RNA) where: Base-Base interactions energy: -362.638 where: short stacking energy: -124.355 Base-Backbone interact. energy: -0.266 local terms energy: -129.112787 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 1.704 (S_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: 62 Temperature: 1.200000 Total energy: -473.593347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.593347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.631142 (E_RNA) where: Base-Base interactions energy: -349.688 where: short stacking energy: -116.889 Base-Backbone interact. energy: 2.814 local terms energy: -130.756754 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -406.360152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.360152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.793287 (E_RNA) where: Base-Base interactions energy: -296.253 where: short stacking energy: -103.938 Base-Backbone interact. energy: -1.221 local terms energy: -118.319152 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 9.433 (S_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: 62 Temperature: 1.300000 Total energy: -397.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.224544 (E_RNA) where: Base-Base interactions energy: -295.510 where: short stacking energy: -105.571 Base-Backbone interact. energy: -0.044 local terms energy: -113.670115 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 11.460 (S_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: 62 Temperature: 1.350000 Total energy: -377.612049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.612049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430653 (E_RNA) where: Base-Base interactions energy: -280.893 where: short stacking energy: -94.461 Base-Backbone interact. energy: -1.428 local terms energy: -111.108871 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 15.819 (S_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: 63 Temperature: 0.900000 Total energy: -592.124153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.124153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.422839 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.004 local terms energy: -161.741379 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -552.775817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.775817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.812385 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -146.845 Base-Backbone interact. energy: -1.733 local terms energy: -148.961553 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 2.037 (S_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: 63 Temperature: 1.000000 Total energy: -554.875154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.262129 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -149.239 Base-Backbone interact. energy: -0.555 local terms energy: -144.764630 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -574.503025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698769 (E_RNA) where: Base-Base interactions energy: -423.083 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.002 local terms energy: -152.450915 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -536.126251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.952802 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.898 local terms energy: -135.257275 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 1.827 (S_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: 63 Temperature: 1.150000 Total energy: -474.915453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.745453 (E_RNA) where: Base-Base interactions energy: -353.752 where: short stacking energy: -125.427 Base-Backbone interact. energy: 0.036 local terms energy: -128.029769 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -471.144882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.144882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.585612 (E_RNA) where: Base-Base interactions energy: -347.810 where: short stacking energy: -122.949 Base-Backbone interact. energy: 0.258 local terms energy: -126.033664 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -404.455500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.455500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.443481 (E_RNA) where: Base-Base interactions energy: -315.458 where: short stacking energy: -123.152 Base-Backbone interact. energy: 5.239 local terms energy: -109.224298 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -29.327 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -407.152543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.152543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.655210 (E_RNA) where: Base-Base interactions energy: -299.518 where: short stacking energy: -103.491 Base-Backbone interact. energy: 0.053 local terms energy: -113.189782 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 5.503 (S_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: 63 Temperature: 1.350000 Total energy: -372.759062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.759062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.672832 (E_RNA) where: Base-Base interactions energy: -268.954 where: short stacking energy: -98.062 Base-Backbone interact. energy: 0.105 local terms energy: -114.823180 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 10.914 (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: 64 Temperature: 0.900000 Total energy: -597.540434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.540434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608059 (E_RNA) where: Base-Base interactions energy: -436.683 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.923759 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -52.289 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -558.135941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.135941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.833538 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -143.260 Base-Backbone interact. energy: 1.566 local terms energy: -152.587705 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -583.219213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.457439 (E_RNA) where: Base-Base interactions energy: -429.079 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.002 local terms energy: -155.433624 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -551.574420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.574420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351631 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.053 local terms energy: -148.407247 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.777 (S_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: 64 Temperature: 1.100000 Total energy: -499.947474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.947474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.975755 (E_RNA) where: Base-Base interactions energy: -383.073 where: short stacking energy: -131.505 Base-Backbone interact. energy: 2.348 local terms energy: -122.250687 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 3.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -526.977469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.977469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.906299 (E_RNA) where: Base-Base interactions energy: -390.170 where: short stacking energy: -142.662 Base-Backbone interact. energy: 0.138 local terms energy: -138.874087 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 1.929 (S_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: 64 Temperature: 1.200000 Total energy: -476.783994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.783994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.698981 (E_RNA) where: Base-Base interactions energy: -355.289 where: short stacking energy: -127.015 Base-Backbone interact. energy: 2.336 local terms energy: -129.746361 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -32.995 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -457.883337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.883337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.679902 (E_RNA) where: Base-Base interactions energy: -343.068 where: short stacking energy: -116.131 Base-Backbone interact. energy: 2.029 local terms energy: -121.640078 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 4.797 (S_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: 64 Temperature: 1.300000 Total energy: -401.601906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.601906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.914794 (E_RNA) where: Base-Base interactions energy: -303.718 where: short stacking energy: -102.529 Base-Backbone interact. energy: -0.116 local terms energy: -103.080682 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -29.150 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -366.402656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.402656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.646654 (E_RNA) where: Base-Base interactions energy: -285.774 where: short stacking energy: -109.351 Base-Backbone interact. energy: -0.960 local terms energy: -86.912437 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -20.663 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -590.779492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.779492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177791 (E_RNA) where: Base-Base interactions energy: -430.770 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.014 local terms energy: -160.393976 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.398 (S_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: 65 Temperature: 0.950000 Total energy: -589.025157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.078238 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.005 local terms energy: -153.701455 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -555.224901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.224901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.156618 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -144.660 Base-Backbone interact. energy: -0.349 local terms energy: -152.283799 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -42.121 Dist. restrs. and SS energy: 0.932 (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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -546.267590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.267590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.974722 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -145.225 Base-Backbone interact. energy: 0.013 local terms energy: -148.353713 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -495.872923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.872923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.566990 (E_RNA) where: Base-Base interactions energy: -364.382 where: short stacking energy: -127.816 Base-Backbone interact. energy: 1.726 local terms energy: -135.911524 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -532.584192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.009992 (E_RNA) where: Base-Base interactions energy: -394.672 where: short stacking energy: -141.808 Base-Backbone interact. energy: -1.354 local terms energy: -137.983727 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 1.426 (S_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: 65 Temperature: 1.200000 Total energy: -457.959567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.959567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.922634 (E_RNA) where: Base-Base interactions energy: -333.242 where: short stacking energy: -120.753 Base-Backbone interact. energy: -0.448 local terms energy: -131.233088 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -32.204 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: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -445.166636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.166636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.815388 (E_RNA) where: Base-Base interactions energy: -331.175 where: short stacking energy: -116.189 Base-Backbone interact. energy: -1.138 local terms energy: -120.502833 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 7.649 (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: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -408.483148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.483148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.689210 (E_RNA) where: Base-Base interactions energy: -318.239 where: short stacking energy: -112.797 Base-Backbone interact. energy: 4.345 local terms energy: -101.795073 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -24.161 Dist. restrs. and SS energy: 7.206 (S_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: 65 Temperature: 1.350000 Total energy: -380.510484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.510484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.048611 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -98.836 Base-Backbone interact. energy: 1.430 local terms energy: -111.676588 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 10.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -598.387186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.529579 (E_RNA) where: Base-Base interactions energy: -441.616 where: short stacking energy: -169.864 Base-Backbone interact. energy: -0.000 local terms energy: -156.913811 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -585.642311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.642311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.919371 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.006 local terms energy: -163.468566 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -550.751094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209837 (E_RNA) where: Base-Base interactions energy: -412.288 where: short stacking energy: -147.613 Base-Backbone interact. energy: -1.696 local terms energy: -137.225227 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -545.177406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.177406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.425210 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -141.365 Base-Backbone interact. energy: 2.948 local terms energy: -154.117819 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -519.981169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.926720 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -140.593 Base-Backbone interact. energy: 1.336 local terms energy: -132.622321 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 2.946 (S_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: 66 Temperature: 1.150000 Total energy: -474.723329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.723329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.875913 (E_RNA) where: Base-Base interactions energy: -356.182 where: short stacking energy: -131.598 Base-Backbone interact. energy: -0.090 local terms energy: -124.604587 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -31.703 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -493.319499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.319499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.456098 (E_RNA) where: Base-Base interactions energy: -372.415 where: short stacking energy: -133.430 Base-Backbone interact. energy: 0.749 local terms energy: -126.790232 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 5.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -450.910671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.910671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.848917 (E_RNA) where: Base-Base interactions energy: -351.768 where: short stacking energy: -121.996 Base-Backbone interact. energy: 1.114 local terms energy: -104.195498 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 3.938 (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: 66 Temperature: 1.300000 Total energy: -403.078676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.078676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.810134 (E_RNA) where: Base-Base interactions energy: -315.183 where: short stacking energy: -103.154 Base-Backbone interact. energy: 2.612 local terms energy: -96.239433 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 5.731 (S_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: 66 Temperature: 1.350000 Total energy: -401.179974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.179974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.016811 (E_RNA) where: Base-Base interactions energy: -292.819 where: short stacking energy: -102.519 Base-Backbone interact. energy: -0.646 local terms energy: -115.551523 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -22.409 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -592.229222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272476 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.001 local terms energy: -165.831584 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -588.607510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.607510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934938 (E_RNA) where: Base-Base interactions energy: -427.731 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.001 local terms energy: -162.817015 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.648 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -547.240016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762130 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -140.236 Base-Backbone interact. energy: 1.759 local terms energy: -147.116187 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -40.017 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.663891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.190867 (E_RNA) where: Base-Base interactions energy: -412.709 where: short stacking energy: -149.013 Base-Backbone interact. energy: 0.911 local terms energy: -138.392598 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -537.691494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.691494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.587006 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -145.186 Base-Backbone interact. energy: 2.670 local terms energy: -143.590602 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -507.777717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.777717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.810961 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.174 local terms energy: -141.100726 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 4.033 (S_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: -458.535997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.535997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.934223 (E_RNA) where: Base-Base interactions energy: -340.301 where: short stacking energy: -124.846 Base-Backbone interact. energy: -0.425 local terms energy: -122.207845 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -453.300692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.300692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.192284 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -122.488 Base-Backbone interact. energy: 2.281 local terms energy: -97.189356 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -31.116 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -391.781376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.047053 (E_RNA) where: Base-Base interactions energy: -285.759 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.073 local terms energy: -116.215580 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 10.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -390.768075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.768075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.230185 (E_RNA) where: Base-Base interactions energy: -296.991 where: short stacking energy: -101.259 Base-Backbone interact. energy: -0.836 local terms energy: -102.403066 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 9.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -595.855813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.855813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.163330 (E_RNA) where: Base-Base interactions energy: -436.162 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.999882 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -592.739745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.739745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.066507 (E_RNA) where: Base-Base interactions energy: -434.380 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.001 local terms energy: -158.685740 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -557.804320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.804320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.144542 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -146.239 Base-Backbone interact. energy: -1.714 local terms energy: -143.689241 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -541.367849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.367849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.791366 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -149.042 Base-Backbone interact. energy: 4.657 local terms energy: -142.059924 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -39.701 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -509.571330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.571330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.313630 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -142.368 Base-Backbone interact. energy: -0.010 local terms energy: -128.289709 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 2.742 (S_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: 68 Temperature: 1.150000 Total energy: -516.180948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.180948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.754375 (E_RNA) where: Base-Base interactions energy: -375.907 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.288 local terms energy: -140.559609 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -480.137100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.137100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.615474 (E_RNA) where: Base-Base interactions energy: -357.630 where: short stacking energy: -133.799 Base-Backbone interact. energy: 1.407 local terms energy: -128.164798 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -31.612 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -464.398797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.398797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.435491 (E_RNA) where: Base-Base interactions energy: -344.592 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.098 local terms energy: -121.744616 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 2.037 (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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -385.145490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.145490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.923512 (E_RNA) where: Base-Base interactions energy: -295.089 where: short stacking energy: -105.225 Base-Backbone interact. energy: -0.207 local terms energy: -97.627798 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -23.739 Dist. restrs. and SS energy: 7.778 (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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -387.223179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.223179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.486609 (E_RNA) where: Base-Base interactions energy: -287.988 where: short stacking energy: -98.986 Base-Backbone interact. energy: -0.897 local terms energy: -111.600998 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -25.562 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: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -594.179325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.179325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.252859 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.006 local terms energy: -162.016505 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -585.789535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.897394 (E_RNA) where: Base-Base interactions energy: -435.795 where: short stacking energy: -168.424 Base-Backbone interact. energy: -0.001 local terms energy: -150.568911 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -555.745063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.745063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403050 (E_RNA) where: Base-Base interactions energy: -418.334 where: short stacking energy: -151.094 Base-Backbone interact. energy: -0.293 local terms energy: -137.776438 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -536.121462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.140248 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -145.385 Base-Backbone interact. energy: -1.030 local terms energy: -145.006566 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -510.707626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.707626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.792646 (E_RNA) where: Base-Base interactions energy: -388.841 where: short stacking energy: -144.902 Base-Backbone interact. energy: -0.130 local terms energy: -123.821346 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -519.299168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.299168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.931213 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -137.012 Base-Backbone interact. energy: -0.697 local terms energy: -142.566130 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -472.712405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.712405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.433286 (E_RNA) where: Base-Base interactions energy: -352.118 where: short stacking energy: -122.032 Base-Backbone interact. energy: 0.065 local terms energy: -122.380199 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 1.721 (S_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: 69 Temperature: 1.250000 Total energy: -451.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.246340 (E_RNA) where: Base-Base interactions energy: -336.814 where: short stacking energy: -124.051 Base-Backbone interact. energy: 2.026 local terms energy: -125.457891 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -30.399 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: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -392.292656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.292656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.261898 (E_RNA) where: Base-Base interactions energy: -297.885 where: short stacking energy: -103.095 Base-Backbone interact. energy: 2.342 local terms energy: -101.718497 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -20.237 Dist. restrs. and SS energy: 4.969 (S_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: 69 Temperature: 1.350000 Total energy: -379.874495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.874495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.949247 (E_RNA) where: Base-Base interactions energy: -282.662 where: short stacking energy: -95.036 Base-Backbone interact. energy: 3.320 local terms energy: -108.607615 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 8.075 (S_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: 70 Temperature: 0.900000 Total energy: -594.938177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.938177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238297 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.156 local terms energy: -161.954172 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -592.957721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094082 (E_RNA) where: Base-Base interactions energy: -435.334 where: short stacking energy: -164.629 Base-Backbone interact. energy: -0.001 local terms energy: -157.759365 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -553.625454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.625454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.904024 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.160 local terms energy: -154.062613 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 1.279 (S_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: 70 Temperature: 1.050000 Total energy: -534.244263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.244263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.163149 (E_RNA) where: Base-Base interactions energy: -384.672 where: short stacking energy: -139.073 Base-Backbone interact. energy: 0.413 local terms energy: -150.904116 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.919 (S_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: 70 Temperature: 1.100000 Total energy: -535.391826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.391826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.306300 (E_RNA) where: Base-Base interactions energy: -384.990 where: short stacking energy: -139.715 Base-Backbone interact. energy: 0.026 local terms energy: -154.342296 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -41.338 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -503.669829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.754457 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -137.829 Base-Backbone interact. energy: 5.431 local terms energy: -119.011185 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 3.085 (S_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: 70 Temperature: 1.200000 Total energy: -452.048532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.048532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.464769 (E_RNA) where: Base-Base interactions energy: -335.346 where: short stacking energy: -116.358 Base-Backbone interact. energy: 0.067 local terms energy: -123.186096 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 6.416 (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: 70 Temperature: 1.250000 Total energy: -464.072617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.072617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.969091 (E_RNA) where: Base-Base interactions energy: -343.245 where: short stacking energy: -113.385 Base-Backbone interact. energy: -0.190 local terms energy: -122.533809 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 1.896 (S_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: 70 Temperature: 1.300000 Total energy: -421.700684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.700684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.766218 (E_RNA) where: Base-Base interactions energy: -316.114 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.510 local terms energy: -111.142382 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -24.619 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: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -362.727825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.727825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.848544 (E_RNA) where: Base-Base interactions energy: -278.790 where: short stacking energy: -99.972 Base-Backbone interact. energy: -2.117 local terms energy: -92.941652 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 11.121 (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: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -599.936458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.936458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035160 (E_RNA) where: Base-Base interactions energy: -435.834 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -164.199632 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -593.240742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.240742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.645209 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.002 local terms energy: -163.633292 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -558.933527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.602598 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -148.260 Base-Backbone interact. energy: 2.195 local terms energy: -152.091890 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -522.648563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.117131 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -142.413 Base-Backbone interact. energy: 4.228 local terms energy: -117.524916 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -542.453891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.453891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.746302 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.871 local terms energy: -148.495408 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -502.649436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.649436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.961931 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -136.167 Base-Backbone interact. energy: 2.839 local terms energy: -129.037242 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 2.312 (S_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: 71 Temperature: 1.200000 Total energy: -468.386147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.386147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.748312 (E_RNA) where: Base-Base interactions energy: -343.432 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.052 local terms energy: -130.263813 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 5.362 (S_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: 71 Temperature: 1.250000 Total energy: -461.219992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.219992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.384764 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -126.076 Base-Backbone interact. energy: 1.005 local terms energy: -126.547152 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 4.165 (S_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: 71 Temperature: 1.300000 Total energy: -412.918497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.918497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.207049 (E_RNA) where: Base-Base interactions energy: -311.284 where: short stacking energy: -102.249 Base-Backbone interact. energy: 0.050 local terms energy: -107.973146 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 6.289 (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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -370.281210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.281210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.341592 (E_RNA) where: Base-Base interactions energy: -282.755 where: short stacking energy: -106.719 Base-Backbone interact. energy: 8.424 local terms energy: -114.010822 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -22.585 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: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -603.609719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.609719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.865851 (E_RNA) where: Base-Base interactions energy: -436.235 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.158 local terms energy: -167.542172 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -587.069494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.069494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465425 (E_RNA) where: Base-Base interactions energy: -429.025 where: short stacking energy: -159.949 Base-Backbone interact. energy: -0.002 local terms energy: -158.438112 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -557.113825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.113825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.187440 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -149.733 Base-Backbone interact. energy: 2.186 local terms energy: -141.856579 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -527.522584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.522584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.461736 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -140.372 Base-Backbone interact. energy: 0.099 local terms energy: -131.486488 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -504.249517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.720006 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -134.177 Base-Backbone interact. energy: 3.095 local terms energy: -130.315907 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -528.643750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.096770 (E_RNA) where: Base-Base interactions energy: -400.577 where: short stacking energy: -144.719 Base-Backbone interact. energy: 2.757 local terms energy: -133.276659 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 2.453 (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: 72 Temperature: 1.200000 Total energy: -461.564769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.564769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.771254 (E_RNA) where: Base-Base interactions energy: -344.620 where: short stacking energy: -121.140 Base-Backbone interact. energy: -1.301 local terms energy: -121.850174 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -33.208 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -446.138382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.138382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.630696 (E_RNA) where: Base-Base interactions energy: -332.691 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.881 local terms energy: -118.058380 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 5.492 (S_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: 72 Temperature: 1.300000 Total energy: -444.144995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.144995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.139061 (E_RNA) where: Base-Base interactions energy: -338.910 where: short stacking energy: -125.934 Base-Backbone interact. energy: 0.954 local terms energy: -109.183152 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 2.994 (S_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: 72 Temperature: 1.350000 Total energy: -410.241957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.241957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.816346 (E_RNA) where: Base-Base interactions energy: -314.005 where: short stacking energy: -117.699 Base-Backbone interact. energy: 1.011 local terms energy: -106.821870 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 9.574 (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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -599.605761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.776924 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.000 local terms energy: -163.572851 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -590.810100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.810100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967470 (E_RNA) where: Base-Base interactions energy: -428.533 where: short stacking energy: -165.225 Base-Backbone interact. energy: -0.005 local terms energy: -162.429451 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -572.511741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.511741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.987347 (E_RNA) where: Base-Base interactions energy: -423.510 where: short stacking energy: -150.747 Base-Backbone interact. energy: -1.730 local terms energy: -147.747743 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -520.862233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.862233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639596 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -137.381 Base-Backbone interact. energy: -1.612 local terms energy: -141.778266 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 1.777 (S_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: 73 Temperature: 1.100000 Total energy: -527.403912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.403912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.944461 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -136.335 Base-Backbone interact. energy: 1.868 local terms energy: -137.012585 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -523.341899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.341899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490463 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -139.461 Base-Backbone interact. energy: 0.138 local terms energy: -144.052441 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 1.149 (S_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: 73 Temperature: 1.200000 Total energy: -468.446359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.446359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.839257 (E_RNA) where: Base-Base interactions energy: -352.851 where: short stacking energy: -132.125 Base-Backbone interact. energy: 2.065 local terms energy: -124.053504 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 6.393 (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: 73 Temperature: 1.250000 Total energy: -468.040669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.040669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773629 (E_RNA) where: Base-Base interactions energy: -348.759 where: short stacking energy: -132.463 Base-Backbone interact. energy: 0.830 local terms energy: -121.844477 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -439.729119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.729119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.298242 (E_RNA) where: Base-Base interactions energy: -326.877 where: short stacking energy: -117.766 Base-Backbone interact. energy: 0.907 local terms energy: -122.328429 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -26.346 Dist. restrs. and SS energy: 8.569 (S_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: 73 Temperature: 1.350000 Total energy: -410.531217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.531217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.421044 (E_RNA) where: Base-Base interactions energy: -309.711 where: short stacking energy: -101.484 Base-Backbone interact. energy: 2.315 local terms energy: -109.024581 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -598.292514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.292514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.669043 (E_RNA) where: Base-Base interactions energy: -432.571 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.097072 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -597.246712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.246712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.468990 (E_RNA) where: Base-Base interactions energy: -441.019 where: short stacking energy: -167.954 Base-Backbone interact. energy: -0.122 local terms energy: -156.327448 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -554.249919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.249919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667864 (E_RNA) where: Base-Base interactions energy: -412.005 where: short stacking energy: -143.415 Base-Backbone interact. energy: -0.536 local terms energy: -142.125901 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -531.588607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.588607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.593808 (E_RNA) where: Base-Base interactions energy: -399.080 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.314 local terms energy: -135.199926 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -536.861487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.861487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299600 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -143.123 Base-Backbone interact. energy: -0.807 local terms energy: -145.853045 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -516.860906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.860906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.552225 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -132.497 Base-Backbone interact. energy: 2.791 local terms energy: -128.921679 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -450.439852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.439852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.324559 (E_RNA) where: Base-Base interactions energy: -339.485 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.723 local terms energy: -113.116447 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -474.431202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.431202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.961811 (E_RNA) where: Base-Base interactions energy: -358.619 where: short stacking energy: -123.972 Base-Backbone interact. energy: -0.321 local terms energy: -119.022612 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 3.531 (S_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: 74 Temperature: 1.300000 Total energy: -421.486721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.486721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.807747 (E_RNA) where: Base-Base interactions energy: -310.591 where: short stacking energy: -123.408 Base-Backbone interact. energy: 0.215 local terms energy: -123.431600 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -28.522 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: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -425.827095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.827095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.928952 (E_RNA) where: Base-Base interactions energy: -321.923 where: short stacking energy: -115.339 Base-Backbone interact. energy: 4.695 local terms energy: -113.701687 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -598.504188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.504188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.622746 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.000 local terms energy: -162.850093 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -568.572224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.572224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992950 (E_RNA) where: Base-Base interactions energy: -426.565 where: short stacking energy: -155.798 Base-Backbone interact. energy: -1.572 local terms energy: -140.856179 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -591.511816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638868 (E_RNA) where: Base-Base interactions energy: -425.512 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.010 local terms energy: -166.116445 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -533.666383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532940 (E_RNA) where: Base-Base interactions energy: -389.214 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.635 local terms energy: -144.683347 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -533.304060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.980489 (E_RNA) where: Base-Base interactions energy: -396.187 where: short stacking energy: -135.158 Base-Backbone interact. energy: -0.208 local terms energy: -138.584922 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 1.676 (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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -519.107111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.097281 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -128.800 Base-Backbone interact. energy: -1.710 local terms energy: -138.391909 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -484.963707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.963707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.618528 (E_RNA) where: Base-Base interactions energy: -372.259 where: short stacking energy: -134.045 Base-Backbone interact. energy: -0.694 local terms energy: -114.665218 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 2.655 (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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -446.171828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.171828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.991271 (E_RNA) where: Base-Base interactions energy: -330.373 where: short stacking energy: -113.869 Base-Backbone interact. energy: -0.556 local terms energy: -119.062371 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 3.819 (S_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: 75 Temperature: 1.300000 Total energy: -409.596608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.596608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.157675 (E_RNA) where: Base-Base interactions energy: -303.280 where: short stacking energy: -125.577 Base-Backbone interact. energy: 3.371 local terms energy: -124.247880 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 14.561 (S_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: 75 Temperature: 1.350000 Total energy: -426.177759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.177759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.858755 (E_RNA) where: Base-Base interactions energy: -318.088 where: short stacking energy: -118.006 Base-Backbone interact. energy: 5.934 local terms energy: -120.711583 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -596.714466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.776875 (E_RNA) where: Base-Base interactions energy: -434.255 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.000 local terms energy: -162.618962 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -565.736456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.273543 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.399 local terms energy: -152.973934 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -582.876721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.954119 (E_RNA) where: Base-Base interactions energy: -426.863 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.002 local terms energy: -156.089057 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -558.197997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.197997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489561 (E_RNA) where: Base-Base interactions energy: -406.613 where: short stacking energy: -146.652 Base-Backbone interact. energy: 0.160 local terms energy: -152.036589 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -533.010308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.010308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.784126 (E_RNA) where: Base-Base interactions energy: -405.844 where: short stacking energy: -148.498 Base-Backbone interact. energy: 1.333 local terms energy: -129.273189 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -544.166837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.166837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.810586 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -144.861 Base-Backbone interact. energy: 1.325 local terms energy: -146.400428 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -38.697 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -462.997552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.997552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.734196 (E_RNA) where: Base-Base interactions energy: -351.915 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.217 local terms energy: -113.602661 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -461.274743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.274743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.956864 (E_RNA) where: Base-Base interactions energy: -349.182 where: short stacking energy: -116.737 Base-Backbone interact. energy: -1.173 local terms energy: -117.602180 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -421.784422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.784422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.751733 (E_RNA) where: Base-Base interactions energy: -311.194 where: short stacking energy: -103.848 Base-Backbone interact. energy: 0.176 local terms energy: -116.733154 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -29.140 Dist. restrs. and SS energy: 5.967 (S_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: 76 Temperature: 1.350000 Total energy: -403.141558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.141558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.393613 (E_RNA) where: Base-Base interactions energy: -302.924 where: short stacking energy: -101.728 Base-Backbone interact. energy: -1.186 local terms energy: -106.283702 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -600.661929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.661929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.086483 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.002 local terms energy: -159.379455 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -595.212719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.212719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.542627 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.013 local terms energy: -167.566193 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -563.010025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.010025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.544267 (E_RNA) where: Base-Base interactions energy: -415.501 where: short stacking energy: -149.787 Base-Backbone interact. energy: -1.294 local terms energy: -146.749200 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -552.703276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.703276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.903117 (E_RNA) where: Base-Base interactions energy: -416.075 where: short stacking energy: -153.691 Base-Backbone interact. energy: 3.041 local terms energy: -139.869280 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -546.864152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.864152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.334466 (E_RNA) where: Base-Base interactions energy: -403.572 where: short stacking energy: -146.736 Base-Backbone interact. energy: -1.373 local terms energy: -142.389765 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -508.175059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.175059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569703 (E_RNA) where: Base-Base interactions energy: -381.570 where: short stacking energy: -134.142 Base-Backbone interact. energy: -0.336 local terms energy: -127.664323 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -469.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.607264 (E_RNA) where: Base-Base interactions energy: -356.668 where: short stacking energy: -126.068 Base-Backbone interact. energy: 5.329 local terms energy: -121.267696 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -451.190580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.190580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.737777 (E_RNA) where: Base-Base interactions energy: -332.901 where: short stacking energy: -124.133 Base-Backbone interact. energy: 3.306 local terms energy: -127.142291 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 5.547 (S_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: 77 Temperature: 1.300000 Total energy: -409.422735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.422735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.390705 (E_RNA) where: Base-Base interactions energy: -308.678 where: short stacking energy: -117.947 Base-Backbone interact. energy: -0.653 local terms energy: -109.059496 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 8.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -443.306478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.306478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.393666 (E_RNA) where: Base-Base interactions energy: -327.388 where: short stacking energy: -119.346 Base-Backbone interact. energy: -1.000 local terms energy: -125.005851 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -28.585 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: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -597.245935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.629156 (E_RNA) where: Base-Base interactions energy: -435.527 where: short stacking energy: -165.929 Base-Backbone interact. energy: -0.018 local terms energy: -162.083595 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -601.475382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588181 (E_RNA) where: Base-Base interactions energy: -444.783 where: short stacking energy: -170.055 Base-Backbone interact. energy: -0.001 local terms energy: -156.803816 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -572.633881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.770709 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -153.730 Base-Backbone interact. energy: 0.160 local terms energy: -151.195256 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -565.576938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.576938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006629 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -154.268 Base-Backbone interact. energy: -1.454 local terms energy: -155.675549 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -545.671990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.442416 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -136.172 Base-Backbone interact. energy: -1.340 local terms energy: -147.441234 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -504.955072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.955072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.841312 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.623 local terms energy: -135.065644 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -456.772849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.772849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.590089 (E_RNA) where: Base-Base interactions energy: -346.678 where: short stacking energy: -116.691 Base-Backbone interact. energy: 2.942 local terms energy: -116.854563 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -458.053707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.053707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.062021 (E_RNA) where: Base-Base interactions energy: -354.488 where: short stacking energy: -121.162 Base-Backbone interact. energy: -0.343 local terms energy: -110.230664 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 7.008 (S_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: 78 Temperature: 1.300000 Total energy: -426.265767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.265767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.947646 (E_RNA) where: Base-Base interactions energy: -311.749 where: short stacking energy: -114.264 Base-Backbone interact. energy: 1.648 local terms energy: -123.846266 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 7.682 (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: 78 Temperature: 1.350000 Total energy: -392.427440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.427440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.756975 (E_RNA) where: Base-Base interactions energy: -288.803 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.256 local terms energy: -114.698763 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 11.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -594.839112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.839112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.078972 (E_RNA) where: Base-Base interactions energy: -439.359 where: short stacking energy: -166.469 Base-Backbone interact. energy: -0.003 local terms energy: -155.716508 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -605.539165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717299 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -169.297 Base-Backbone interact. energy: -0.001 local terms energy: -160.216056 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -559.202567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.202567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.886445 (E_RNA) where: Base-Base interactions energy: -407.284 where: short stacking energy: -148.848 Base-Backbone interact. energy: 1.324 local terms energy: -153.926965 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -557.726621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.726621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705226 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -139.910 Base-Backbone interact. energy: -0.725 local terms energy: -142.960912 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.979 (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: 79 Temperature: 1.100000 Total energy: -532.523969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.523969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.320843 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -143.475 Base-Backbone interact. energy: -0.865 local terms energy: -138.882747 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -469.317949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.317949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.049278 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -127.992 Base-Backbone interact. energy: -0.860 local terms energy: -120.926460 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 3.731 (S_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: 79 Temperature: 1.200000 Total energy: -499.357536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.357536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.838182 (E_RNA) where: Base-Base interactions energy: -374.309 where: short stacking energy: -133.970 Base-Backbone interact. energy: 4.927 local terms energy: -131.456196 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -445.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.017436 (E_RNA) where: Base-Base interactions energy: -337.124 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.083 local terms energy: -114.811256 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -428.538679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.538679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.935830 (E_RNA) where: Base-Base interactions energy: -332.241 where: short stacking energy: -117.895 Base-Backbone interact. energy: 1.730 local terms energy: -113.423900 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 15.397 (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: 79 Temperature: 1.350000 Total energy: -399.865624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.865624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.636781 (E_RNA) where: Base-Base interactions energy: -297.761 where: short stacking energy: -108.253 Base-Backbone interact. energy: 1.381 local terms energy: -112.256145 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 8.771 (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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -605.768145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817883 (E_RNA) where: Base-Base interactions energy: -436.709 where: short stacking energy: -165.229 Base-Backbone interact. energy: -0.000 local terms energy: -169.438424 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.050 (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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -600.721182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943124 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.281 local terms energy: -163.492799 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -563.758365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.758365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270650 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -147.566 Base-Backbone interact. energy: 1.759 local terms energy: -152.080097 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -557.411852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.411852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.925524 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -146.099 Base-Backbone interact. energy: -1.148 local terms energy: -144.278240 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -37.790 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -540.296745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.891900 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -146.799 Base-Backbone interact. energy: -0.338 local terms energy: -144.429059 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -461.616710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.616710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.874549 (E_RNA) where: Base-Base interactions energy: -351.011 where: short stacking energy: -126.349 Base-Backbone interact. energy: -0.089 local terms energy: -114.774806 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 4.258 (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: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -518.781877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.781877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667646 (E_RNA) where: Base-Base interactions energy: -389.223 where: short stacking energy: -139.246 Base-Backbone interact. energy: 1.343 local terms energy: -131.787149 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -450.513101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.513101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.188365 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -125.410 Base-Backbone interact. energy: 1.417 local terms energy: -116.844311 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 7.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -430.237443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.237443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.104328 (E_RNA) where: Base-Base interactions energy: -322.871 where: short stacking energy: -121.084 Base-Backbone interact. energy: 1.962 local terms energy: -115.194685 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -29.078 Dist. restrs. and SS energy: 5.867 (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: 80 Temperature: 1.350000 Total energy: -386.950881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.950881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.768198 (E_RNA) where: Base-Base interactions energy: -289.957 where: short stacking energy: -98.704 Base-Backbone interact. energy: 0.360 local terms energy: -104.170525 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -600.953993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.135665 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.042 local terms energy: -165.648812 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -565.939030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.939030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.452272 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -141.065 Base-Backbone interact. energy: 0.315 local terms energy: -154.238140 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -600.748931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.748931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.928553 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -169.346 Base-Backbone interact. energy: -0.000 local terms energy: -171.455029 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -531.483297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.483297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234387 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -139.274 Base-Backbone interact. energy: -0.464 local terms energy: -141.859727 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -533.977207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.589279 (E_RNA) where: Base-Base interactions energy: -390.295 where: short stacking energy: -136.919 Base-Backbone interact. energy: -1.095 local terms energy: -143.199808 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -517.699093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.699093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.515746 (E_RNA) where: Base-Base interactions energy: -381.239 where: short stacking energy: -140.754 Base-Backbone interact. energy: -1.220 local terms energy: -136.056591 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -435.664142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.664142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.480948 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.092 local terms energy: -117.674526 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -446.921521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.921521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578326 (E_RNA) where: Base-Base interactions energy: -326.102 where: short stacking energy: -125.952 Base-Backbone interact. energy: -0.303 local terms energy: -126.172762 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -442.552943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.858746 (E_RNA) where: Base-Base interactions energy: -344.326 where: short stacking energy: -118.302 Base-Backbone interact. energy: -1.156 local terms energy: -101.377261 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 4.306 (S_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: 81 Temperature: 1.350000 Total energy: -383.311145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.311145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.524989 (E_RNA) where: Base-Base interactions energy: -290.950 where: short stacking energy: -106.505 Base-Backbone interact. energy: 1.149 local terms energy: -102.724007 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -23.050 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -597.467209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.467209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.736379 (E_RNA) where: Base-Base interactions energy: -428.576 where: short stacking energy: -164.303 Base-Backbone interact. energy: -0.000 local terms energy: -169.159654 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -565.928493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.928493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.878761 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -149.170 Base-Backbone interact. energy: -0.113 local terms energy: -154.134257 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -588.008516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.008516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272680 (E_RNA) where: Base-Base interactions energy: -434.426 where: short stacking energy: -168.451 Base-Backbone interact. energy: -0.015 local terms energy: -154.011610 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -535.127966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.512199 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -144.709 Base-Backbone interact. energy: 3.823 local terms energy: -148.728909 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 1.384 (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: 82 Temperature: 1.100000 Total energy: -514.157289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.157289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.530361 (E_RNA) where: Base-Base interactions energy: -376.182 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.302 local terms energy: -142.045558 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -525.374355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.374355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.187792 (E_RNA) where: Base-Base interactions energy: -400.849 where: short stacking energy: -135.851 Base-Backbone interact. energy: 3.415 local terms energy: -129.753721 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 1.813 (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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -445.842583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.842583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.621059 (E_RNA) where: Base-Base interactions energy: -325.195 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.019 local terms energy: -122.407367 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -427.492485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.492485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.133233 (E_RNA) where: Base-Base interactions energy: -319.587 where: short stacking energy: -107.724 Base-Backbone interact. energy: -0.259 local terms energy: -112.287163 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 4.641 (S_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: 82 Temperature: 1.300000 Total energy: -461.487256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.487256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.444401 (E_RNA) where: Base-Base interactions energy: -340.750 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.368 local terms energy: -125.327097 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 4.957 (S_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: 82 Temperature: 1.350000 Total energy: -396.030937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.030937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.436726 (E_RNA) where: Base-Base interactions energy: -301.438 where: short stacking energy: -110.725 Base-Backbone interact. energy: 0.409 local terms energy: -105.628322 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -600.858916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.858916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.058577 (E_RNA) where: Base-Base interactions energy: -434.452 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.002 local terms energy: -168.384123 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -595.191657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.415260 (E_RNA) where: Base-Base interactions energy: -435.342 where: short stacking energy: -168.598 Base-Backbone interact. energy: -0.001 local terms energy: -160.071449 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -564.341528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.341528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.739975 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -150.654 Base-Backbone interact. energy: 0.100 local terms energy: -148.701326 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.398 (S_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: 83 Temperature: 1.050000 Total energy: -538.794682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.313014 (E_RNA) where: Base-Base interactions energy: -397.747 where: short stacking energy: -143.744 Base-Backbone interact. energy: 3.145 local terms energy: -144.710508 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -529.300582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.300582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728277 (E_RNA) where: Base-Base interactions energy: -393.793 where: short stacking energy: -141.413 Base-Backbone interact. energy: 3.330 local terms energy: -139.265722 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -537.059995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.806362 (E_RNA) where: Base-Base interactions energy: -408.510 where: short stacking energy: -142.868 Base-Backbone interact. energy: -0.783 local terms energy: -128.514104 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -452.784837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.784837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.432342 (E_RNA) where: Base-Base interactions energy: -337.495 where: short stacking energy: -116.827 Base-Backbone interact. energy: -1.283 local terms energy: -117.654016 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -450.677511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.677511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.997254 (E_RNA) where: Base-Base interactions energy: -344.565 where: short stacking energy: -124.035 Base-Backbone interact. energy: 2.261 local terms energy: -112.692992 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -29.709 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -444.869790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.869790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.894749 (E_RNA) where: Base-Base interactions energy: -334.206 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.378 local terms energy: -115.310933 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 5.025 (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: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -384.684233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.684233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.425134 (E_RNA) where: Base-Base interactions energy: -295.192 where: short stacking energy: -108.190 Base-Backbone interact. energy: 10.509 local terms energy: -108.742171 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 8.741 (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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -596.089213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.089213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.338235 (E_RNA) where: Base-Base interactions energy: -435.223 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.003 local terms energy: -163.827313 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -593.569468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.569468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.719461 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -160.052 Base-Backbone interact. energy: -0.005 local terms energy: -165.485128 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -532.796507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.796507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.869277 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -140.972 Base-Backbone interact. energy: -1.754 local terms energy: -147.523479 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -552.171675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.171675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.763161 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.148 local terms energy: -146.424260 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -536.565570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.016153 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -153.637 Base-Backbone interact. energy: 0.723 local terms energy: -127.983737 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -534.045813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.045813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.270526 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -142.153 Base-Backbone interact. energy: -0.927 local terms energy: -137.498902 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -450.147714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.147714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.384525 (E_RNA) where: Base-Base interactions energy: -328.668 where: short stacking energy: -128.488 Base-Backbone interact. energy: -0.084 local terms energy: -131.633051 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -31.227 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -456.242701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.242701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.626898 (E_RNA) where: Base-Base interactions energy: -332.951 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.748 local terms energy: -125.927947 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 3.384 (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: 84 Temperature: 1.300000 Total energy: -438.666098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.666098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.304974 (E_RNA) where: Base-Base interactions energy: -329.829 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.072 local terms energy: -119.608704 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -398.003626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.003626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.318637 (E_RNA) where: Base-Base interactions energy: -287.826 where: short stacking energy: -102.151 Base-Backbone interact. energy: 0.488 local terms energy: -118.980445 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 8.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -596.345877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.345877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.640110 (E_RNA) where: Base-Base interactions energy: -428.778 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.159 local terms energy: -169.004504 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -551.578811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960669 (E_RNA) where: Base-Base interactions energy: -412.324 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.377 local terms energy: -140.259113 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -580.678669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.678669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120737 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.001 local terms energy: -152.449723 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -544.210461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.646933 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -139.984 Base-Backbone interact. energy: -0.126 local terms energy: -135.680374 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -38.371 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -545.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.826589 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -142.980 Base-Backbone interact. energy: -0.623 local terms energy: -148.328951 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -531.792218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.792218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904022 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -143.217 Base-Backbone interact. energy: 0.551 local terms energy: -142.270232 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -441.826331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.826331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.139738 (E_RNA) where: Base-Base interactions energy: -334.104 where: short stacking energy: -130.298 Base-Backbone interact. energy: -0.995 local terms energy: -112.041075 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -451.784996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.784996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.904996 (E_RNA) where: Base-Base interactions energy: -334.144 where: short stacking energy: -110.875 Base-Backbone interact. energy: -1.259 local terms energy: -125.501517 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -30.743 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -433.507629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.507629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.192863 (E_RNA) where: Base-Base interactions energy: -324.557 where: short stacking energy: -117.114 Base-Backbone interact. energy: 0.378 local terms energy: -115.013691 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 5.685 (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: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -370.477471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.477471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.128069 (E_RNA) where: Base-Base interactions energy: -277.150 where: short stacking energy: -105.698 Base-Backbone interact. energy: -0.364 local terms energy: -100.614284 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -28.975 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: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -596.351941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.351941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.750303 (E_RNA) where: Base-Base interactions energy: -428.470 where: short stacking energy: -165.455 Base-Backbone interact. energy: -0.004 local terms energy: -168.524501 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -554.704033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.704033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139372 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.310 local terms energy: -144.517095 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -589.886291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.886291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103111 (E_RNA) where: Base-Base interactions energy: -429.364 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.001 local terms energy: -160.738947 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -542.194219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.194219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.755322 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.561 local terms energy: -129.733108 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -551.910813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.174444 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.399 local terms energy: -139.007735 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -524.098237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.098237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253194 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -136.169 Base-Backbone interact. energy: -1.233 local terms energy: -136.539099 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -456.300362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.300362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.874159 (E_RNA) where: Base-Base interactions energy: -335.692 where: short stacking energy: -123.892 Base-Backbone interact. energy: 1.071 local terms energy: -128.205708 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -29.171 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -440.403514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.403514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.530312 (E_RNA) where: Base-Base interactions energy: -324.029 where: short stacking energy: -111.347 Base-Backbone interact. energy: 1.032 local terms energy: -121.533764 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -28.209 Dist. restrs. and SS energy: 4.127 (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: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -417.805527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.805527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.989411 (E_RNA) where: Base-Base interactions energy: -314.872 where: short stacking energy: -113.378 Base-Backbone interact. energy: 2.260 local terms energy: -113.377867 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 8.184 (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: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -454.764510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.764510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.242729 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.344 local terms energy: -110.134737 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -597.192436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.373259 (E_RNA) where: Base-Base interactions energy: -433.187 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.010 local terms energy: -164.477741 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -589.597219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.597219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.879964 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.001 local terms energy: -160.786753 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -552.452343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.917612 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -150.953 Base-Backbone interact. energy: -0.788 local terms energy: -138.785802 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -550.007951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.007951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.638633 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -146.334 Base-Backbone interact. energy: -0.173 local terms energy: -133.706247 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -537.439306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.439306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481835 (E_RNA) where: Base-Base interactions energy: -389.184 where: short stacking energy: -139.637 Base-Backbone interact. energy: -0.850 local terms energy: -148.447867 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -530.410072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.410072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.078838 (E_RNA) where: Base-Base interactions energy: -391.082 where: short stacking energy: -146.565 Base-Backbone interact. energy: 1.314 local terms energy: -141.311308 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -454.760758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.760758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.296408 (E_RNA) where: Base-Base interactions energy: -342.662 where: short stacking energy: -131.832 Base-Backbone interact. energy: 0.647 local terms energy: -123.853421 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -417.732952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.732952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.519436 (E_RNA) where: Base-Base interactions energy: -311.147 where: short stacking energy: -102.236 Base-Backbone interact. energy: -0.545 local terms energy: -113.826777 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -23.950 Dist. restrs. and SS energy: 7.786 (S_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: -385.420854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.420854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.799876 (E_RNA) where: Base-Base interactions energy: -286.965 where: short stacking energy: -110.531 Base-Backbone interact. energy: 0.629 local terms energy: -108.463761 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -23.637 Dist. restrs. and SS energy: 9.379 (S_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: 87 Temperature: 1.350000 Total energy: -435.535914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.535914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.497753 (E_RNA) where: Base-Base interactions energy: -315.003 where: short stacking energy: -126.815 Base-Backbone interact. energy: -2.379 local terms energy: -124.116215 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -596.918558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.918558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.015454 (E_RNA) where: Base-Base interactions energy: -437.174 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.000 local terms energy: -159.840987 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -597.644326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765295 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.001 local terms energy: -161.487163 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -561.008134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.008134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.212863 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -147.744 Base-Backbone interact. energy: 0.380 local terms energy: -149.085172 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -557.018475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.018475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535355 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -143.042 Base-Backbone interact. energy: -1.393 local terms energy: -145.278821 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -541.181706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.181706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921363 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -143.244 Base-Backbone interact. energy: -1.644 local terms energy: -141.548329 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -545.212929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.506594 (E_RNA) where: Base-Base interactions energy: -409.170 where: short stacking energy: -150.593 Base-Backbone interact. energy: -0.887 local terms energy: -136.449737 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 1.294 (S_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: -428.093407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.093407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.784204 (E_RNA) where: Base-Base interactions energy: -312.526 where: short stacking energy: -112.847 Base-Backbone interact. energy: -1.628 local terms energy: -122.630688 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 8.691 (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: 88 Temperature: 1.250000 Total energy: -443.433160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.433160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.536412 (E_RNA) where: Base-Base interactions energy: -332.617 where: short stacking energy: -116.245 Base-Backbone interact. energy: 4.401 local terms energy: -125.320274 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 10.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -456.524363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.524363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.688192 (E_RNA) where: Base-Base interactions energy: -349.596 where: short stacking energy: -122.016 Base-Backbone interact. energy: 0.897 local terms energy: -110.988764 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -30.800 Dist. restrs. and SS energy: 3.164 (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: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -374.126728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.126728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.292299 (E_RNA) where: Base-Base interactions energy: -274.768 where: short stacking energy: -101.588 Base-Backbone interact. energy: -0.800 local terms energy: -107.724158 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -600.183553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.183553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.553857 (E_RNA) where: Base-Base interactions energy: -432.540 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.281 local terms energy: -167.733685 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -598.391020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.391020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534072 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.002 local terms energy: -165.240726 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -550.318182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855494 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -145.030 Base-Backbone interact. energy: 0.940 local terms energy: -143.184773 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -552.904896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.904896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.999031 (E_RNA) where: Base-Base interactions energy: -407.484 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.180 local terms energy: -145.334535 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -543.358815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.502095 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -145.064 Base-Backbone interact. energy: 0.925 local terms energy: -141.875864 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.143 (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: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -535.603489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.603489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633717 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -143.667 Base-Backbone interact. energy: 1.486 local terms energy: -134.469193 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -37.178 Dist. restrs. and SS energy: 1.030 (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: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -444.274454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.274454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.453357 (E_RNA) where: Base-Base interactions energy: -336.828 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.133 local terms energy: -115.492400 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -450.541408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.541408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.862015 (E_RNA) where: Base-Base interactions energy: -340.246 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.059 local terms energy: -114.556803 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -434.148592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.148592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.852201 (E_RNA) where: Base-Base interactions energy: -318.477 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.337 local terms energy: -122.037546 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 6.704 (S_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: 89 Temperature: 1.350000 Total energy: -373.297039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.297039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.129648 (E_RNA) where: Base-Base interactions energy: -276.517 where: short stacking energy: -99.454 Base-Backbone interact. energy: -0.295 local terms energy: -105.317468 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 8.833 (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: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -606.939921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.939921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.219382 (E_RNA) where: Base-Base interactions energy: -445.560 where: short stacking energy: -171.987 Base-Backbone interact. energy: -0.006 local terms energy: -161.653013 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -51.589 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -594.289659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.289659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191617 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.217 local terms energy: -161.595102 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -558.156692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.578536 (E_RNA) where: Base-Base interactions energy: -413.610 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.967 local terms energy: -144.000805 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -544.306898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.306898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871146 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.486 local terms energy: -145.070120 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -541.844364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.546791 (E_RNA) where: Base-Base interactions energy: -408.865 where: short stacking energy: -149.080 Base-Backbone interact. energy: -1.085 local terms energy: -132.596354 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -521.353211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.353211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.737513 (E_RNA) where: Base-Base interactions energy: -397.561 where: short stacking energy: -141.559 Base-Backbone interact. energy: 2.061 local terms energy: -127.670848 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -473.684897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.684897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.842575 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -126.336 Base-Backbone interact. energy: 1.056 local terms energy: -127.741632 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -33.005 Dist. restrs. and SS energy: 6.158 (S_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: -426.710192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.710192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.882323 (E_RNA) where: Base-Base interactions energy: -316.404 where: short stacking energy: -107.600 Base-Backbone interact. energy: 0.713 local terms energy: -117.192267 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -435.201969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.201969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.120356 (E_RNA) where: Base-Base interactions energy: -314.299 where: short stacking energy: -119.840 Base-Backbone interact. energy: -0.510 local terms energy: -124.310792 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 3.918 (S_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: -372.133109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.133109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.790881 (E_RNA) where: Base-Base interactions energy: -276.988 where: short stacking energy: -89.656 Base-Backbone interact. energy: 1.600 local terms energy: -104.402872 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -601.817480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988960 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.004 local terms energy: -161.536412 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -567.746741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.746741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.282251 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.715 local terms energy: -144.720103 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -589.486842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.486842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.624025 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.001 local terms energy: -153.626527 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -542.220330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.220330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225221 (E_RNA) where: Base-Base interactions energy: -401.737 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.337 local terms energy: -142.151383 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 2.005 (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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -532.699937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.699937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.016697 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.096 local terms energy: -144.125579 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -533.541614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.330339 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -147.733 Base-Backbone interact. energy: 1.768 local terms energy: -138.679712 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -464.621485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.621485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.165917 (E_RNA) where: Base-Base interactions energy: -349.301 where: short stacking energy: -113.216 Base-Backbone interact. energy: -0.029 local terms energy: -121.835859 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -31.247 Dist. restrs. and SS energy: 6.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -426.691300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.691300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.488980 (E_RNA) where: Base-Base interactions energy: -312.517 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.103 local terms energy: -122.868625 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -24.843 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -436.111120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.111120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.805374 (E_RNA) where: Base-Base interactions energy: -333.599 where: short stacking energy: -123.574 Base-Backbone interact. energy: 9.675 local terms energy: -116.981177 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -30.077 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -371.689228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.689228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.715386 (E_RNA) where: Base-Base interactions energy: -285.662 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.122 local terms energy: -94.931641 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 9.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -605.831227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.831227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.082929 (E_RNA) where: Base-Base interactions energy: -443.713 where: short stacking energy: -169.839 Base-Backbone interact. energy: -0.000 local terms energy: -162.369622 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -567.744487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.744487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346140 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -159.013 Base-Backbone interact. energy: 1.084 local terms energy: -155.392453 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 1.602 (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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -588.958705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.197375 (E_RNA) where: Base-Base interactions energy: -424.541 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.001 local terms energy: -164.655980 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -555.700004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.700004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.068334 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -147.368 Base-Backbone interact. energy: 1.458 local terms energy: -154.858990 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -536.430344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.430344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129059 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -144.238 Base-Backbone interact. energy: -0.077 local terms energy: -139.495883 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 1.699 (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: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -532.269574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.295411 (E_RNA) where: Base-Base interactions energy: -397.606 where: short stacking energy: -137.568 Base-Backbone interact. energy: -0.393 local terms energy: -135.296038 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -457.462136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.462136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.649457 (E_RNA) where: Base-Base interactions energy: -334.964 where: short stacking energy: -124.737 Base-Backbone interact. energy: -0.308 local terms energy: -126.377913 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -441.187401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.187401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.415626 (E_RNA) where: Base-Base interactions energy: -335.378 where: short stacking energy: -122.758 Base-Backbone interact. energy: 0.759 local terms energy: -113.796476 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 7.228 (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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -444.012131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.012131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.049853 (E_RNA) where: Base-Base interactions energy: -343.200 where: short stacking energy: -119.068 Base-Backbone interact. energy: 1.757 local terms energy: -113.877918 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -28.203 Dist. restrs. and SS energy: 10.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -363.943037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.943037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.240912 (E_RNA) where: Base-Base interactions energy: -284.508 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.265 local terms energy: -92.468170 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -16.006 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: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -601.220162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.220162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.320132 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.000 local terms energy: -162.197644 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -592.091359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.091359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.401801 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.001 local terms energy: -156.815046 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -561.636826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.636826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271845 (E_RNA) where: Base-Base interactions energy: -415.181 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.367 local terms energy: -147.724483 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -559.506556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253909 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -147.019 Base-Backbone interact. energy: 2.413 local terms energy: -161.527307 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -537.310977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.089619 (E_RNA) where: Base-Base interactions energy: -392.729 where: short stacking energy: -144.315 Base-Backbone interact. energy: -0.403 local terms energy: -144.957363 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -517.725876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.725876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.459093 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -136.388 Base-Backbone interact. energy: 1.478 local terms energy: -139.773908 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -468.227619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.227619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.405173 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.032 local terms energy: -131.400071 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -463.071777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.071777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.235970 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -113.653 Base-Backbone interact. energy: 6.124 local terms energy: -135.422508 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 3.164 (S_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: 93 Temperature: 1.300000 Total energy: -423.623935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.623935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.322942 (E_RNA) where: Base-Base interactions energy: -310.821 where: short stacking energy: -111.281 Base-Backbone interact. energy: 0.463 local terms energy: -118.965699 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 5.699 (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: 93 Temperature: 1.350000 Total energy: -361.476106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.476106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.965256 (E_RNA) where: Base-Base interactions energy: -275.012 where: short stacking energy: -99.368 Base-Backbone interact. energy: 4.811 local terms energy: -103.764230 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -22.079 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: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -599.673553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.673553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.875404 (E_RNA) where: Base-Base interactions energy: -435.947 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.042 local terms energy: -163.887323 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -581.765738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.892131 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.003 local terms energy: -154.472160 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -551.301776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.301776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.670363 (E_RNA) where: Base-Base interactions energy: -399.970 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.009 local terms energy: -152.692133 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -564.821562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.821562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.548298 (E_RNA) where: Base-Base interactions energy: -412.529 where: short stacking energy: -146.734 Base-Backbone interact. energy: -1.459 local terms energy: -151.560233 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -39.421 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -549.798430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.798430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.955645 (E_RNA) where: Base-Base interactions energy: -407.704 where: short stacking energy: -156.689 Base-Backbone interact. energy: 0.237 local terms energy: -143.488806 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 1.157 (S_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: 94 Temperature: 1.150000 Total energy: -513.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260151 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -143.097 Base-Backbone interact. energy: 0.141 local terms energy: -134.469778 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -478.485168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.495219 (E_RNA) where: Base-Base interactions energy: -361.261 where: short stacking energy: -128.912 Base-Backbone interact. energy: 0.128 local terms energy: -123.362510 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 6.010 (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: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -448.915856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.915856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.566377 (E_RNA) where: Base-Base interactions energy: -328.398 where: short stacking energy: -121.944 Base-Backbone interact. energy: 0.059 local terms energy: -126.227373 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 5.651 (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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -408.147602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.147602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.836027 (E_RNA) where: Base-Base interactions energy: -311.265 where: short stacking energy: -115.849 Base-Backbone interact. energy: 3.152 local terms energy: -108.723143 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 8.688 (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: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -371.264639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.264639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.875394 (E_RNA) where: Base-Base interactions energy: -280.685 where: short stacking energy: -94.357 Base-Backbone interact. energy: 4.601 local terms energy: -104.790811 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -17.848 Dist. restrs. and SS energy: 9.611 (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: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -594.982328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.982328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.048286 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.575 local terms energy: -162.841538 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -590.811165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189026 (E_RNA) where: Base-Base interactions energy: -437.534 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.528 local terms energy: -153.442410 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -558.190506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.190506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702386 (E_RNA) where: Base-Base interactions energy: -407.591 where: short stacking energy: -145.411 Base-Backbone interact. energy: 2.347 local terms energy: -153.458999 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -559.573761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014875 (E_RNA) where: Base-Base interactions energy: -403.132 where: short stacking energy: -148.597 Base-Backbone interact. energy: -0.864 local terms energy: -156.018156 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -542.207035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037011 (E_RNA) where: Base-Base interactions energy: -398.927 where: short stacking energy: -145.142 Base-Backbone interact. energy: -1.028 local terms energy: -143.081418 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -517.251477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.251477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.665403 (E_RNA) where: Base-Base interactions energy: -388.320 where: short stacking energy: -149.512 Base-Backbone interact. energy: 0.231 local terms energy: -132.575824 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -36.514 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -470.282969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.282969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.451521 (E_RNA) where: Base-Base interactions energy: -345.354 where: short stacking energy: -125.371 Base-Backbone interact. energy: 0.217 local terms energy: -130.314719 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -31.560 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -434.737845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.737845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.698283 (E_RNA) where: Base-Base interactions energy: -329.316 where: short stacking energy: -116.957 Base-Backbone interact. energy: -0.491 local terms energy: -109.891356 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -447.934261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.934261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.110572 (E_RNA) where: Base-Base interactions energy: -335.782 where: short stacking energy: -119.937 Base-Backbone interact. energy: 0.860 local terms energy: -119.189174 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -31.993 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: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -370.449437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.449437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.292613 (E_RNA) where: Base-Base interactions energy: -276.376 where: short stacking energy: -95.424 Base-Backbone interact. energy: 4.054 local terms energy: -108.970169 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -593.572244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.572244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.160676 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -165.632 Base-Backbone interact. energy: -0.001 local terms energy: -164.505972 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -592.058759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.576858 (E_RNA) where: Base-Base interactions energy: -437.561 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.002 local terms energy: -155.014433 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -562.834411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.834411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.683437 (E_RNA) where: Base-Base interactions energy: -408.249 where: short stacking energy: -148.758 Base-Backbone interact. energy: -1.608 local terms energy: -153.826904 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -554.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.805377 (E_RNA) where: Base-Base interactions energy: -413.004 where: short stacking energy: -149.836 Base-Backbone interact. energy: -0.634 local terms energy: -142.166836 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 0.917 (S_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: 96 Temperature: 1.100000 Total energy: -554.315013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.315013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.165637 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.934 local terms energy: -146.219718 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -545.495420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.870498 (E_RNA) where: Base-Base interactions energy: -397.818 where: short stacking energy: -140.208 Base-Backbone interact. energy: -1.138 local terms energy: -146.915161 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -443.819742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.819742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.112787 (E_RNA) where: Base-Base interactions energy: -320.922 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.207 local terms energy: -129.983990 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -25.845 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -463.297321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.297321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.761450 (E_RNA) where: Base-Base interactions energy: -357.833 where: short stacking energy: -128.770 Base-Backbone interact. energy: 0.111 local terms energy: -113.039088 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 7.464 (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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -422.429474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.429474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.746726 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -111.396 Base-Backbone interact. energy: -0.051 local terms energy: -125.285399 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 8.317 (S_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: -345.323430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.246040 (E_RNA) where: Base-Base interactions energy: -267.164 where: short stacking energy: -101.053 Base-Backbone interact. energy: 4.966 local terms energy: -98.048539 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 14.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -605.939755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.939755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.069071 (E_RNA) where: Base-Base interactions energy: -442.454 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.004 local terms energy: -163.611490 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -589.215240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.215240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.685877 (E_RNA) where: Base-Base interactions energy: -433.795 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -155.890173 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -558.900468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.900468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936893 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -153.039 Base-Backbone interact. energy: 0.467 local terms energy: -152.864001 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -553.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670064 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -152.218 Base-Backbone interact. energy: -1.099 local terms energy: -141.365222 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -546.572228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952507 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -145.669 Base-Backbone interact. energy: 2.046 local terms energy: -144.757742 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -526.205488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.205488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.760179 (E_RNA) where: Base-Base interactions energy: -388.755 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.526 local terms energy: -140.479480 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 3.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -440.390082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.390082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.825647 (E_RNA) where: Base-Base interactions energy: -331.685 where: short stacking energy: -119.748 Base-Backbone interact. energy: 4.254 local terms energy: -123.394759 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 10.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -452.681033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.681033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.352125 (E_RNA) where: Base-Base interactions energy: -336.411 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.196 local terms energy: -126.744474 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -30.813 Dist. restrs. and SS energy: 10.671 (S_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: 97 Temperature: 1.300000 Total energy: -447.133298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.133298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.620383 (E_RNA) where: Base-Base interactions energy: -332.468 where: short stacking energy: -118.830 Base-Backbone interact. energy: 0.983 local terms energy: -126.135445 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -34.726 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -348.287854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.287854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.938550 (E_RNA) where: Base-Base interactions energy: -268.613 where: short stacking energy: -100.486 Base-Backbone interact. energy: 0.331 local terms energy: -92.732975 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -604.142484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.401155 (E_RNA) where: Base-Base interactions energy: -433.443 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.041 local terms energy: -170.916731 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.907773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.907773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.310367 (E_RNA) where: Base-Base interactions energy: -430.093 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.006 local terms energy: -163.211559 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -563.775022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.775022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.961433 (E_RNA) where: Base-Base interactions energy: -421.643 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.240 local terms energy: -143.077979 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -550.737228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568255 (E_RNA) where: Base-Base interactions energy: -409.113 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.985 local terms energy: -141.470208 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -543.894077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.894077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.753235 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.583 local terms energy: -143.157733 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -514.122217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.610353 (E_RNA) where: Base-Base interactions energy: -378.516 where: short stacking energy: -138.431 Base-Backbone interact. energy: -1.018 local terms energy: -137.076129 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -466.118632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.118632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.230137 (E_RNA) where: Base-Base interactions energy: -336.406 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.858 local terms energy: -133.966238 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -439.024263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.024263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.867711 (E_RNA) where: Base-Base interactions energy: -326.821 where: short stacking energy: -119.687 Base-Backbone interact. energy: -0.561 local terms energy: -124.486413 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -30.627 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: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -471.854628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.083527 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -119.829 Base-Backbone interact. energy: 2.442 local terms energy: -106.158364 where: bonds (distance) C4'-P energy: -14.002 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 8.229 (S_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: -340.335453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.335453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.296653 (E_RNA) where: Base-Base interactions energy: -267.620 where: short stacking energy: -97.409 Base-Backbone interact. energy: 6.345 local terms energy: -93.018585 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -18.174 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -601.562753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.562753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.609041 (E_RNA) where: Base-Base interactions energy: -438.930 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.013 local terms energy: -164.854993 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -591.390485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.707069 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.001 local terms energy: -161.162328 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -564.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.665908 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -153.877 Base-Backbone interact. energy: -0.823 local terms energy: -142.754221 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -554.487425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.487425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775615 (E_RNA) where: Base-Base interactions energy: -422.568 where: short stacking energy: -149.999 Base-Backbone interact. energy: 0.850 local terms energy: -133.057470 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -544.270806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.270806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.041273 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -145.554 Base-Backbone interact. energy: 0.452 local terms energy: -140.565735 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -514.756513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.756513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758480 (E_RNA) where: Base-Base interactions energy: -383.694 where: short stacking energy: -143.076 Base-Backbone interact. energy: -0.116 local terms energy: -133.948166 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -453.962204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.962204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.960834 (E_RNA) where: Base-Base interactions energy: -336.331 where: short stacking energy: -123.279 Base-Backbone interact. energy: 1.276 local terms energy: -127.905777 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 8.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -483.894468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.894468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.428158 (E_RNA) where: Base-Base interactions energy: -358.046 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.370 local terms energy: -133.011713 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -420.127606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.127606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.433419 (E_RNA) where: Base-Base interactions energy: -316.134 where: short stacking energy: -106.060 Base-Backbone interact. energy: -0.389 local terms energy: -111.910557 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 8.306 (S_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: 99 Temperature: 1.350000 Total energy: -376.901588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.901588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.443326 (E_RNA) where: Base-Base interactions energy: -268.944 where: short stacking energy: -96.474 Base-Backbone interact. energy: -0.453 local terms energy: -118.218247 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -29.585 Dist. restrs. and SS energy: 10.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -591.384584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.667465 (E_RNA) where: Base-Base interactions energy: -432.249 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.041 local terms energy: -159.376919 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -596.552648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.711010 (E_RNA) where: Base-Base interactions energy: -440.066 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.000 local terms energy: -156.644390 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -555.597677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.597677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.058282 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -152.711 Base-Backbone interact. energy: 0.329 local terms energy: -135.187695 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -548.857926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605164 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -146.719 Base-Backbone interact. energy: -0.959 local terms energy: -141.507107 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -538.825446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040812 (E_RNA) where: Base-Base interactions energy: -401.009 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.432 local terms energy: -138.599928 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -516.477254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.477254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.024605 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -145.573 Base-Backbone interact. energy: 0.929 local terms energy: -130.676107 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -470.542981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.323983 (E_RNA) where: Base-Base interactions energy: -360.933 where: short stacking energy: -127.705 Base-Backbone interact. energy: -1.690 local terms energy: -111.701559 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 3.781 (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: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -443.176264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.176264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.426602 (E_RNA) where: Base-Base interactions energy: -329.602 where: short stacking energy: -120.372 Base-Backbone interact. energy: -0.175 local terms energy: -121.649017 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 8.250 (S_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: 100 Temperature: 1.300000 Total energy: -427.712972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.712972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.783981 (E_RNA) where: Base-Base interactions energy: -323.621 where: short stacking energy: -112.843 Base-Backbone interact. energy: 3.556 local terms energy: -112.419440 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -399.213205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.213205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.017358 (E_RNA) where: Base-Base interactions energy: -306.143 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.295 local terms energy: -97.579665 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 4.804 (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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -595.350037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918719 (E_RNA) where: Base-Base interactions energy: -433.299 where: short stacking energy: -165.456 Base-Backbone interact. energy: -0.001 local terms energy: -162.729873 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -554.279273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758861 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.690 local terms energy: -132.197170 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -587.913059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.913059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.257811 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.577 local terms energy: -154.872513 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -565.120435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.713562 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -142.725 Base-Backbone interact. energy: 2.256 local terms energy: -155.042785 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -542.048264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.048264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371863 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -145.038 Base-Backbone interact. energy: 0.797 local terms energy: -144.335359 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -477.165076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.165076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.713923 (E_RNA) where: Base-Base interactions energy: -346.820 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.184 local terms energy: -134.710223 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -522.295879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.295879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.691761 (E_RNA) where: Base-Base interactions energy: -385.167 where: short stacking energy: -144.489 Base-Backbone interact. energy: -1.324 local terms energy: -138.201125 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -428.014473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.014473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.287145 (E_RNA) where: Base-Base interactions energy: -329.069 where: short stacking energy: -122.516 Base-Backbone interact. energy: 1.689 local terms energy: -109.906630 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -32.412 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: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -425.042616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.042616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.083129 (E_RNA) where: Base-Base interactions energy: -304.790 where: short stacking energy: -114.420 Base-Backbone interact. energy: -0.573 local terms energy: -125.720416 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 6.041 (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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -429.739288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.739288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.118688 (E_RNA) where: Base-Base interactions energy: -331.212 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.702 local terms energy: -104.204321 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -597.590696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.930929 (E_RNA) where: Base-Base interactions energy: -429.902 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.000 local terms energy: -168.028576 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -559.366405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.140670 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.843 local terms energy: -134.126800 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -40.515 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -591.535589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.535589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.762206 (E_RNA) where: Base-Base interactions energy: -435.394 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.001 local terms energy: -156.367918 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -565.366749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.366749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.308349 (E_RNA) where: Base-Base interactions energy: -425.308 where: short stacking energy: -150.541 Base-Backbone interact. energy: 0.236 local terms energy: -141.236395 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.942 (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: 2 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -546.721299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.721299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.298308 (E_RNA) where: Base-Base interactions energy: -414.209 where: short stacking energy: -148.281 Base-Backbone interact. energy: 1.362 local terms energy: -134.451971 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -492.778917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.778917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.964322 (E_RNA) where: Base-Base interactions energy: -378.468 where: short stacking energy: -138.154 Base-Backbone interact. energy: -0.174 local terms energy: -121.322267 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 7.185 (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: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -517.075930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.925855 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.997 local terms energy: -138.703616 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -37.069 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -425.100034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.100034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.025690 (E_RNA) where: Base-Base interactions energy: -324.833 where: short stacking energy: -117.260 Base-Backbone interact. energy: 3.336 local terms energy: -112.528887 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 8.926 (S_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: 102 Temperature: 1.300000 Total energy: -434.806741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.806741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.602431 (E_RNA) where: Base-Base interactions energy: -319.002 where: short stacking energy: -123.854 Base-Backbone interact. energy: 1.139 local terms energy: -124.298498 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 6.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -404.647388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.647388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.868421 (E_RNA) where: Base-Base interactions energy: -311.460 where: short stacking energy: -115.250 Base-Backbone interact. energy: -0.858 local terms energy: -99.549860 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -596.943932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025152 (E_RNA) where: Base-Base interactions energy: -438.330 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.006 local terms energy: -159.434580 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -595.591004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.591004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.948646 (E_RNA) where: Base-Base interactions energy: -433.253 where: short stacking energy: -165.105 Base-Backbone interact. energy: -0.165 local terms energy: -162.531085 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -554.794769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.794769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.308498 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.940 local terms energy: -144.138083 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -548.413930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.839122 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -139.364 Base-Backbone interact. energy: -0.799 local terms energy: -144.227465 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -541.350818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.067104 (E_RNA) where: Base-Base interactions energy: -405.894 where: short stacking energy: -151.641 Base-Backbone interact. energy: 0.017 local terms energy: -136.190178 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -507.525945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.010907 (E_RNA) where: Base-Base interactions energy: -364.744 where: short stacking energy: -137.419 Base-Backbone interact. energy: -1.315 local terms energy: -143.952093 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -485.049512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.049512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.489949 (E_RNA) where: Base-Base interactions energy: -364.519 where: short stacking energy: -124.745 Base-Backbone interact. energy: -0.890 local terms energy: -129.081194 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -22.604 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -428.576511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.576511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.816028 (E_RNA) where: Base-Base interactions energy: -318.512 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.425 local terms energy: -118.878697 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 9.240 (S_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: -440.563971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.563971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.459449 (E_RNA) where: Base-Base interactions energy: -330.885 where: short stacking energy: -124.260 Base-Backbone interact. energy: 0.704 local terms energy: -118.278388 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -399.956140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.956140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.084710 (E_RNA) where: Base-Base interactions energy: -303.521 where: short stacking energy: -109.747 Base-Backbone interact. energy: 2.717 local terms energy: -110.280883 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 11.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -606.033382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.033382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295745 (E_RNA) where: Base-Base interactions energy: -443.756 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.002 local terms energy: -162.537385 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -593.449988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.449988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.794193 (E_RNA) where: Base-Base interactions energy: -432.701 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.043 local terms energy: -161.050543 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -562.221409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912064 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -146.285 Base-Backbone interact. energy: 1.089 local terms energy: -154.238412 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -551.441740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.441740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.801031 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -145.210 Base-Backbone interact. energy: 1.365 local terms energy: -141.478108 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -547.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640873 (E_RNA) where: Base-Base interactions energy: -407.936 where: short stacking energy: -148.175 Base-Backbone interact. energy: 2.132 local terms energy: -141.837018 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -26.413 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -518.575321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.575321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.758950 (E_RNA) where: Base-Base interactions energy: -382.709 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.778 local terms energy: -136.271760 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -485.453538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.453538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.437114 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -126.641 Base-Backbone interact. energy: 2.483 local terms energy: -130.393080 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -407.800633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.800633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.282175 (E_RNA) where: Base-Base interactions energy: -294.854 where: short stacking energy: -112.938 Base-Backbone interact. energy: 3.855 local terms energy: -121.283412 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 4.482 (S_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: -416.888575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.888575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.954238 (E_RNA) where: Base-Base interactions energy: -305.590 where: short stacking energy: -104.275 Base-Backbone interact. energy: 3.568 local terms energy: -121.931563 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 7.066 (S_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: -419.345595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.345595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.313750 (E_RNA) where: Base-Base interactions energy: -323.938 where: short stacking energy: -111.725 Base-Backbone interact. energy: -0.047 local terms energy: -100.328896 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -11.457 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -29.738 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: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -608.168713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.168713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.449894 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.003 local terms energy: -166.108502 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -590.893250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.893250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.172470 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.002 local terms energy: -167.066002 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -566.452528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.452528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.039481 (E_RNA) where: Base-Base interactions energy: -415.291 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.159 local terms energy: -153.013280 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -545.368693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.368693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771531 (E_RNA) where: Base-Base interactions energy: -409.084 where: short stacking energy: -149.259 Base-Backbone interact. energy: 1.484 local terms energy: -138.171140 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -537.149802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.388704 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -141.414 Base-Backbone interact. energy: 0.900 local terms energy: -148.152661 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -528.719013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.719013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.539472 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.103 local terms energy: -133.675887 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -461.990535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.990535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.831058 (E_RNA) where: Base-Base interactions energy: -351.189 where: short stacking energy: -129.125 Base-Backbone interact. energy: 4.370 local terms energy: -121.012390 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -30.716 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -404.422606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.422606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.146526 (E_RNA) where: Base-Base interactions energy: -290.133 where: short stacking energy: -103.737 Base-Backbone interact. energy: 0.347 local terms energy: -123.360981 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 8.724 (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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -400.542336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.542336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.621658 (E_RNA) where: Base-Base interactions energy: -298.278 where: short stacking energy: -103.156 Base-Backbone interact. energy: 5.010 local terms energy: -114.353840 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -428.024578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.024578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.304695 (E_RNA) where: Base-Base interactions energy: -320.509 where: short stacking energy: -126.594 Base-Backbone interact. energy: 2.532 local terms energy: -119.328120 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -32.915 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: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -606.752913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.978812 (E_RNA) where: Base-Base interactions energy: -439.311 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.001 local terms energy: -167.667116 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -592.534821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.534821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.866301 (E_RNA) where: Base-Base interactions energy: -437.861 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.015 local terms energy: -154.990584 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -561.954098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.954098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095531 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -140.264 Base-Backbone interact. energy: 1.944 local terms energy: -160.934914 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -546.061614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.061614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.193067 (E_RNA) where: Base-Base interactions energy: -405.467 where: short stacking energy: -143.819 Base-Backbone interact. energy: -0.979 local terms energy: -139.747767 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -41.769 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -545.050444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010808 (E_RNA) where: Base-Base interactions energy: -396.090 where: short stacking energy: -143.676 Base-Backbone interact. energy: 1.517 local terms energy: -151.438014 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -519.945434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.945434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.579074 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -136.536 Base-Backbone interact. energy: 0.268 local terms energy: -130.787087 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -439.871776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.871776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.357219 (E_RNA) where: Base-Base interactions energy: -327.148 where: short stacking energy: -117.236 Base-Backbone interact. energy: -1.178 local terms energy: -121.030577 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -454.273888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.273888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.899895 (E_RNA) where: Base-Base interactions energy: -334.720 where: short stacking energy: -126.003 Base-Backbone interact. energy: 0.775 local terms energy: -126.954502 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 6.626 (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: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -431.162405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.162405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.005604 (E_RNA) where: Base-Base interactions energy: -318.835 where: short stacking energy: -114.866 Base-Backbone interact. energy: 0.014 local terms energy: -120.185320 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -28.482 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -391.854646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.854646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.875199 (E_RNA) where: Base-Base interactions energy: -279.740 where: short stacking energy: -91.424 Base-Backbone interact. energy: -0.586 local terms energy: -116.548863 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -21.201 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -603.091536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.091536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.365237 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -169.752 Base-Backbone interact. energy: -0.002 local terms energy: -168.494450 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -600.483558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745476 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.045 local terms energy: -163.792770 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -578.384954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.384954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697712 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -151.557 Base-Backbone interact. energy: -0.833 local terms energy: -160.181182 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -548.997760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.997760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.509938 (E_RNA) where: Base-Base interactions energy: -399.825 where: short stacking energy: -142.273 Base-Backbone interact. energy: 2.245 local terms energy: -152.930136 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -525.933538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.933538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.124709 (E_RNA) where: Base-Base interactions energy: -399.202 where: short stacking energy: -138.525 Base-Backbone interact. energy: 2.524 local terms energy: -129.446263 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -524.369435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.369435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.484608 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -136.959 Base-Backbone interact. energy: -0.499 local terms energy: -134.319615 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -441.813179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.813179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.332840 (E_RNA) where: Base-Base interactions energy: -310.486 where: short stacking energy: -108.403 Base-Backbone interact. energy: 1.149 local terms energy: -137.995570 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -435.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.587388 (E_RNA) where: Base-Base interactions energy: -325.927 where: short stacking energy: -115.079 Base-Backbone interact. energy: -0.503 local terms energy: -116.158097 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 6.985 (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: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -421.669895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.669895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.907520 (E_RNA) where: Base-Base interactions energy: -312.284 where: short stacking energy: -105.810 Base-Backbone interact. energy: 0.759 local terms energy: -113.382136 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 3.238 (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: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -368.128898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.110549 (E_RNA) where: Base-Base interactions energy: -272.388 where: short stacking energy: -100.991 Base-Backbone interact. energy: 0.596 local terms energy: -110.317964 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 13.982 (S_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: 108 Temperature: 0.900000 Total energy: -599.969655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.969655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035211 (E_RNA) where: Base-Base interactions energy: -449.877 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.002 local terms energy: -151.999239 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -604.261179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.261179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451580 (E_RNA) where: Base-Base interactions energy: -439.855 where: short stacking energy: -168.897 Base-Backbone interact. energy: -0.321 local terms energy: -165.201837 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -556.073899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.073899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.898622 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -152.741 Base-Backbone interact. energy: 0.776 local terms energy: -153.453283 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -550.508820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.508820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209983 (E_RNA) where: Base-Base interactions energy: -402.384 where: short stacking energy: -147.662 Base-Backbone interact. energy: -0.678 local terms energy: -148.147135 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -528.092945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.092945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154933 (E_RNA) where: Base-Base interactions energy: -400.708 where: short stacking energy: -142.880 Base-Backbone interact. energy: -0.378 local terms energy: -127.069254 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -519.429465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.429465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.916102 (E_RNA) where: Base-Base interactions energy: -389.180 where: short stacking energy: -139.809 Base-Backbone interact. energy: -0.419 local terms energy: -130.317407 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -432.842926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.842926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.270562 (E_RNA) where: Base-Base interactions energy: -341.578 where: short stacking energy: -123.533 Base-Backbone interact. energy: -1.232 local terms energy: -105.460608 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 15.428 (S_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: 108 Temperature: 1.250000 Total energy: -445.723636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.723636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.703166 (E_RNA) where: Base-Base interactions energy: -334.797 where: short stacking energy: -122.666 Base-Backbone interact. energy: -0.091 local terms energy: -115.814687 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 4.980 (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: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -410.771301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.818812 (E_RNA) where: Base-Base interactions energy: -313.019 where: short stacking energy: -121.246 Base-Backbone interact. energy: 8.456 local terms energy: -114.255744 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -374.181700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.181700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.060361 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -105.281 Base-Backbone interact. energy: 1.049 local terms energy: -117.178114 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -30.815 Dist. restrs. and SS energy: 7.879 (S_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: 109 Temperature: 0.900000 Total energy: -597.837626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.837626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958999 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -163.411 Base-Backbone interact. energy: -0.008 local terms energy: -162.676082 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -603.442039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.442039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.754028 (E_RNA) where: Base-Base interactions energy: -438.292 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.004 local terms energy: -165.929875 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -562.230663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050300 (E_RNA) where: Base-Base interactions energy: -398.878 where: short stacking energy: -152.259 Base-Backbone interact. energy: 0.682 local terms energy: -164.854302 where: bonds (distance) C4'-P energy: -33.977 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -548.625758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.422562 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -144.801 Base-Backbone interact. energy: 0.109 local terms energy: -150.226303 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -530.080820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.080820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.596627 (E_RNA) where: Base-Base interactions energy: -393.215 where: short stacking energy: -147.216 Base-Backbone interact. energy: 2.354 local terms energy: -141.735682 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.516 (S_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: 109 Temperature: 1.150000 Total energy: -524.051761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.051761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490295 (E_RNA) where: Base-Base interactions energy: -383.790 where: short stacking energy: -145.437 Base-Backbone interact. energy: -0.775 local terms energy: -139.925001 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -449.230973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.230973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.824306 (E_RNA) where: Base-Base interactions energy: -329.639 where: short stacking energy: -122.862 Base-Backbone interact. energy: -0.855 local terms energy: -128.995017 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 9.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -461.790508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.790508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.922615 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -124.991 Base-Backbone interact. energy: -0.192 local terms energy: -119.554289 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 4.132 (S_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: 109 Temperature: 1.300000 Total energy: -428.296807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.296807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.502849 (E_RNA) where: Base-Base interactions energy: -317.581 where: short stacking energy: -115.893 Base-Backbone interact. energy: 3.208 local terms energy: -119.129013 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 5.206 (S_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: -384.692144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.692144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.156854 (E_RNA) where: Base-Base interactions energy: -289.054 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.662 local terms energy: -107.440745 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 12.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -595.262961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.262961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444964 (E_RNA) where: Base-Base interactions energy: -429.036 where: short stacking energy: -163.453 Base-Backbone interact. energy: 0.236 local terms energy: -168.206318 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -593.234643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436315 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.543 local terms energy: -161.612000 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -567.325858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025429 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -154.902 Base-Backbone interact. energy: 0.682 local terms energy: -148.163608 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -563.693128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011544 (E_RNA) where: Base-Base interactions energy: -414.050 where: short stacking energy: -146.991 Base-Backbone interact. energy: -0.172 local terms energy: -149.790322 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -535.475674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.475674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.191725 (E_RNA) where: Base-Base interactions energy: -389.102 where: short stacking energy: -141.390 Base-Backbone interact. energy: -0.229 local terms energy: -146.861058 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -44.824 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -522.377899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.377899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.514260 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -134.070 Base-Backbone interact. energy: -1.832 local terms energy: -143.229580 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -480.830851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.830851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.909522 (E_RNA) where: Base-Base interactions energy: -351.755 where: short stacking energy: -122.867 Base-Backbone interact. energy: -0.689 local terms energy: -129.464821 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -444.651657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.651657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215391 (E_RNA) where: Base-Base interactions energy: -333.871 where: short stacking energy: -117.919 Base-Backbone interact. energy: 3.100 local terms energy: -121.817767 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -437.499100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.499100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.823897 (E_RNA) where: Base-Base interactions energy: -327.148 where: short stacking energy: -112.275 Base-Backbone interact. energy: -0.505 local terms energy: -115.171188 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -391.113345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.113345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.462932 (E_RNA) where: Base-Base interactions energy: -285.446 where: short stacking energy: -102.341 Base-Backbone interact. energy: -0.766 local terms energy: -114.250542 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -601.953535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.953535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.153683 (E_RNA) where: Base-Base interactions energy: -440.567 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.002 local terms energy: -162.595668 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -575.392335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.675552 (E_RNA) where: Base-Base interactions energy: -425.143 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.927 local terms energy: -149.606460 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -585.067313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.367867 (E_RNA) where: Base-Base interactions energy: -434.408 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.239 local terms energy: -150.720958 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -546.310043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846156 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -139.904 Base-Backbone interact. energy: -3.509 local terms energy: -143.466954 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -537.682153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.682153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731377 (E_RNA) where: Base-Base interactions energy: -394.956 where: short stacking energy: -135.644 Base-Backbone interact. energy: 0.790 local terms energy: -144.565352 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -504.426525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.426525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.850776 (E_RNA) where: Base-Base interactions energy: -376.413 where: short stacking energy: -141.951 Base-Backbone interact. energy: -0.458 local terms energy: -134.980495 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -37.718 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: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -472.581718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.581718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.914353 (E_RNA) where: Base-Base interactions energy: -356.761 where: short stacking energy: -128.366 Base-Backbone interact. energy: -0.504 local terms energy: -118.649074 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -33.163 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: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -431.017060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.017060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623824 (E_RNA) where: Base-Base interactions energy: -322.226 where: short stacking energy: -120.293 Base-Backbone interact. energy: 1.030 local terms energy: -118.269795 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 7.607 (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: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -415.107869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.107869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.235471 (E_RNA) where: Base-Base interactions energy: -319.226 where: short stacking energy: -121.897 Base-Backbone interact. energy: 0.599 local terms energy: -103.609376 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 7.128 (S_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: 111 Temperature: 1.350000 Total energy: -380.145863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.145863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.172787 (E_RNA) where: Base-Base interactions energy: -274.004 where: short stacking energy: -93.125 Base-Backbone interact. energy: 6.020 local terms energy: -121.189220 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -22.946 Dist. restrs. and SS energy: 9.027 (S_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: 112 Temperature: 0.900000 Total energy: -595.938990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.938990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.262997 (E_RNA) where: Base-Base interactions energy: -433.977 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.006 local terms energy: -164.088314 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -568.103688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.103688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263430 (E_RNA) where: Base-Base interactions energy: -423.893 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.828 local terms energy: -143.541794 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -585.702211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.702211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949211 (E_RNA) where: Base-Base interactions energy: -426.543 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.001 local terms energy: -160.079528 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -550.582984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.582984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.689053 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -141.313 Base-Backbone interact. energy: 0.027 local terms energy: -148.082895 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -526.323521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.323521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.377194 (E_RNA) where: Base-Base interactions energy: -395.489 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.435 local terms energy: -131.452364 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -521.952386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.952386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.274852 (E_RNA) where: Base-Base interactions energy: -378.549 where: short stacking energy: -141.931 Base-Backbone interact. energy: -0.974 local terms energy: -143.751226 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -471.297846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.297846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.634826 (E_RNA) where: Base-Base interactions energy: -351.894 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.091 local terms energy: -123.650085 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 4.337 (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: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -434.536282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.536282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.641547 (E_RNA) where: Base-Base interactions energy: -322.543 where: short stacking energy: -113.555 Base-Backbone interact. energy: -0.688 local terms energy: -118.498018 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -413.973021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.973021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.032279 (E_RNA) where: Base-Base interactions energy: -302.535 where: short stacking energy: -109.471 Base-Backbone interact. energy: 0.534 local terms energy: -120.030859 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -25.870 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: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -339.357917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.357917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.067290 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -95.461 Base-Backbone interact. energy: -0.747 local terms energy: -82.253969 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -593.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.443562 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -161.379 Base-Backbone interact. energy: -0.589 local terms energy: -162.206751 where: bonds (distance) C4'-P energy: -30.706 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.086 (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: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -593.053161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.053161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.799573 (E_RNA) where: Base-Base interactions energy: -431.835 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.111075 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -558.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.613699 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -142.471 Base-Backbone interact. energy: -1.185 local terms energy: -156.064627 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -549.548129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.548129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.971484 (E_RNA) where: Base-Base interactions energy: -403.058 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.351 local terms energy: -148.562608 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 2.423 (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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -536.828609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.435023 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -148.702 Base-Backbone interact. energy: -1.466 local terms energy: -137.067656 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -533.895472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.895472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859272 (E_RNA) where: Base-Base interactions energy: -391.943 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.862 local terms energy: -142.054438 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -465.036680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.036680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.575271 (E_RNA) where: Base-Base interactions energy: -347.429 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.043 local terms energy: -121.102918 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -421.179778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.179778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.639332 (E_RNA) where: Base-Base interactions energy: -306.318 where: short stacking energy: -110.951 Base-Backbone interact. energy: -0.370 local terms energy: -119.951852 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -428.654989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.654989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.586423 (E_RNA) where: Base-Base interactions energy: -328.566 where: short stacking energy: -113.469 Base-Backbone interact. energy: 1.427 local terms energy: -109.632235 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -393.986891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.986891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.747892 (E_RNA) where: Base-Base interactions energy: -311.107 where: short stacking energy: -100.977 Base-Backbone interact. energy: -3.354 local terms energy: -91.287152 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 11.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -604.795802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.795802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096731 (E_RNA) where: Base-Base interactions energy: -438.325 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.000 local terms energy: -167.616065 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -28.471 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -598.976316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.976316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238509 (E_RNA) where: Base-Base interactions energy: -429.972 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.005 local terms energy: -169.260973 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -565.160153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.160153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.397033 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -148.160 Base-Backbone interact. energy: 0.578 local terms energy: -154.157038 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -40.329 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -557.329802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.238788 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -141.509 Base-Backbone interact. energy: -0.397 local terms energy: -150.408891 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.909 (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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -539.507979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.507979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.825509 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -141.941 Base-Backbone interact. energy: -1.382 local terms energy: -133.120819 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -530.209845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.678101 (E_RNA) where: Base-Base interactions energy: -398.095 where: short stacking energy: -147.363 Base-Backbone interact. energy: -0.269 local terms energy: -132.314793 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -429.977205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.977205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.040833 (E_RNA) where: Base-Base interactions energy: -332.857 where: short stacking energy: -112.943 Base-Backbone interact. energy: -1.283 local terms energy: -105.900462 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 10.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -453.827087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.827087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.513105 (E_RNA) where: Base-Base interactions energy: -348.214 where: short stacking energy: -115.092 Base-Backbone interact. energy: -0.319 local terms energy: -107.980241 where: bonds (distance) C4'-P energy: -9.963 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 2.686 (S_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: -414.373441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.373441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.751875 (E_RNA) where: Base-Base interactions energy: -307.094 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.824 local terms energy: -113.834014 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 7.378 (S_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: 114 Temperature: 1.350000 Total energy: -399.357440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.357440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.900171 (E_RNA) where: Base-Base interactions energy: -297.821 where: short stacking energy: -101.774 Base-Backbone interact. energy: -0.090 local terms energy: -113.989257 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 12.543 (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: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -587.671406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.671406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.134831 (E_RNA) where: Base-Base interactions energy: -425.026 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.009 local terms energy: -163.598870 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -583.454037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691814 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.949054 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -569.963669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.963669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164283 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -154.141 Base-Backbone interact. energy: -1.354 local terms energy: -146.832885 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -554.602683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.602683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277703 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -148.548 Base-Backbone interact. energy: -1.112 local terms energy: -150.813233 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -530.394825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.394825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.042585 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -141.953 Base-Backbone interact. energy: 5.402 local terms energy: -135.440359 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -37.044 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -526.613459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.613459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.871854 (E_RNA) where: Base-Base interactions energy: -391.786 where: short stacking energy: -139.141 Base-Backbone interact. energy: -1.792 local terms energy: -135.293954 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 2.258 (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: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -448.143910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.143910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.182760 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -120.478 Base-Backbone interact. energy: 2.185 local terms energy: -128.391733 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -28.088 Dist. restrs. and SS energy: 7.039 (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: 115 Temperature: 1.250000 Total energy: -437.748974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.748974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.708669 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.633 local terms energy: -113.819148 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -6.081 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 10.960 (S_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: 115 Temperature: 1.300000 Total energy: -441.321719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.321719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.122061 (E_RNA) where: Base-Base interactions energy: -336.611 where: short stacking energy: -124.437 Base-Backbone interact. energy: -0.165 local terms energy: -114.346795 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 9.800 (S_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: 115 Temperature: 1.350000 Total energy: -399.049443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.049443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631458 (E_RNA) where: Base-Base interactions energy: -296.339 where: short stacking energy: -100.564 Base-Backbone interact. energy: 4.050 local terms energy: -115.342024 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -27.105 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -602.665166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.888863 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.003 local terms energy: -170.222204 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -590.391427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.391427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662287 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.017 local terms energy: -157.920335 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -561.819604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.028633 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.336 local terms energy: -144.867406 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -549.752253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.752253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.821392 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -145.626 Base-Backbone interact. energy: 0.716 local terms energy: -141.366438 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -550.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100152 (E_RNA) where: Base-Base interactions energy: -410.836 where: short stacking energy: -148.621 Base-Backbone interact. energy: -1.339 local terms energy: -138.925444 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -524.725159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.725159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.254741 (E_RNA) where: Base-Base interactions energy: -385.859 where: short stacking energy: -141.157 Base-Backbone interact. energy: 1.201 local terms energy: -140.596524 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -433.508748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.508748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.534876 (E_RNA) where: Base-Base interactions energy: -326.319 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.455 local terms energy: -111.761069 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 5.026 (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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -409.979535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.979535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.541474 (E_RNA) where: Base-Base interactions energy: -304.198 where: short stacking energy: -110.471 Base-Backbone interact. energy: 0.768 local terms energy: -117.111447 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -23.584 Dist. restrs. and SS energy: 10.562 (S_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: 116 Temperature: 1.300000 Total energy: -435.410593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.410593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.832464 (E_RNA) where: Base-Base interactions energy: -321.896 where: short stacking energy: -115.927 Base-Backbone interact. energy: -0.855 local terms energy: -122.081807 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -32.120 Dist. restrs. and SS energy: 9.422 (S_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: 116 Temperature: 1.350000 Total energy: -390.691769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.691769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.761444 (E_RNA) where: Base-Base interactions energy: -297.290 where: short stacking energy: -97.555 Base-Backbone interact. energy: 1.298 local terms energy: -103.535160 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -606.928910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.928910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.170915 (E_RNA) where: Base-Base interactions energy: -443.677 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.000 local terms energy: -164.605433 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -595.273375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.273375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.630748 (E_RNA) where: Base-Base interactions energy: -440.281 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.008 local terms energy: -155.851578 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -562.453233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957202 (E_RNA) where: Base-Base interactions energy: -412.609 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.590 local terms energy: -149.758442 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -542.071560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.071560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.196242 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -147.843 Base-Backbone interact. energy: -1.021 local terms energy: -127.248197 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -554.603913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074733 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.326 local terms energy: -139.065617 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -531.491966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.491966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.364324 (E_RNA) where: Base-Base interactions energy: -382.615 where: short stacking energy: -135.979 Base-Backbone interact. energy: 0.669 local terms energy: -150.417835 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -449.385133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.385133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.526882 (E_RNA) where: Base-Base interactions energy: -335.255 where: short stacking energy: -117.655 Base-Backbone interact. energy: 1.409 local terms energy: -120.681703 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -461.785364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.785364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.458108 (E_RNA) where: Base-Base interactions energy: -344.916 where: short stacking energy: -122.757 Base-Backbone interact. energy: -0.022 local terms energy: -120.519932 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 3.673 (S_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: 117 Temperature: 1.300000 Total energy: -400.660550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.660550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.571868 (E_RNA) where: Base-Base interactions energy: -288.365 where: short stacking energy: -107.630 Base-Backbone interact. energy: 0.811 local terms energy: -117.018582 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 3.911 (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: 117 Temperature: 1.350000 Total energy: -404.179585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.179585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.165608 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -107.709 Base-Backbone interact. energy: 0.727 local terms energy: -105.384209 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 8.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -604.333269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.333269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.531151 (E_RNA) where: Base-Base interactions energy: -438.163 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.000 local terms energy: -166.367391 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -596.871685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.219692 (E_RNA) where: Base-Base interactions energy: -432.175 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.001 local terms energy: -165.294509 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -540.781666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.781666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473700 (E_RNA) where: Base-Base interactions energy: -394.606 where: short stacking energy: -141.263 Base-Backbone interact. energy: -0.961 local terms energy: -145.906556 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -39.384 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -548.948790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440857 (E_RNA) where: Base-Base interactions energy: -400.040 where: short stacking energy: -142.854 Base-Backbone interact. energy: -0.619 local terms energy: -148.781849 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -41.834 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -549.453041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293264 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -142.251 Base-Backbone interact. energy: 1.800 local terms energy: -148.652441 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -521.158098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.158098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.218406 (E_RNA) where: Base-Base interactions energy: -376.449 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.995 local terms energy: -145.774355 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -466.065280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.065280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.303454 (E_RNA) where: Base-Base interactions energy: -346.730 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.094 local terms energy: -125.479714 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -28.378 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: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -453.189016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.189016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.093199 (E_RNA) where: Base-Base interactions energy: -332.245 where: short stacking energy: -104.815 Base-Backbone interact. energy: 0.800 local terms energy: -123.647514 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 1.904 (S_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: 118 Temperature: 1.300000 Total energy: -396.742526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.742526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.168905 (E_RNA) where: Base-Base interactions energy: -292.414 where: short stacking energy: -107.538 Base-Backbone interact. energy: 1.344 local terms energy: -116.099505 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -27.655 Dist. restrs. and SS energy: 10.426 (S_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: 118 Temperature: 1.350000 Total energy: -405.727037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.727037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.491472 (E_RNA) where: Base-Base interactions energy: -309.275 where: short stacking energy: -113.746 Base-Backbone interact. energy: -0.163 local terms energy: -105.948611 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -600.821293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.821293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970169 (E_RNA) where: Base-Base interactions energy: -438.826 where: short stacking energy: -166.411 Base-Backbone interact. energy: -0.211 local terms energy: -162.156578 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -594.676684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.250356 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.002 local terms energy: -162.317571 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -559.964799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.964799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384276 (E_RNA) where: Base-Base interactions energy: -411.122 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.630 local terms energy: -148.631760 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -554.405109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493940 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -145.959 Base-Backbone interact. energy: 0.566 local terms energy: -154.460096 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -516.797689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.797689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.019829 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -136.617 Base-Backbone interact. energy: 0.719 local terms energy: -144.777891 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -540.697026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.697026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.393866 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -144.422 Base-Backbone interact. energy: 1.907 local terms energy: -149.076095 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -444.591534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.591534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.018926 (E_RNA) where: Base-Base interactions energy: -332.991 where: short stacking energy: -114.672 Base-Backbone interact. energy: 2.857 local terms energy: -117.885450 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -458.635042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.758263 (E_RNA) where: Base-Base interactions energy: -347.562 where: short stacking energy: -111.247 Base-Backbone interact. energy: 1.247 local terms energy: -118.442964 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -29.109 Dist. restrs. and SS energy: 6.123 (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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -400.688629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.688629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.381124 (E_RNA) where: Base-Base interactions energy: -290.413 where: short stacking energy: -103.492 Base-Backbone interact. energy: -0.543 local terms energy: -116.425826 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 6.692 (S_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: 119 Temperature: 1.350000 Total energy: -407.842422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.842422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.036271 (E_RNA) where: Base-Base interactions energy: -304.356 where: short stacking energy: -100.804 Base-Backbone interact. energy: 3.217 local terms energy: -112.897855 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 6.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -593.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207695 (E_RNA) where: Base-Base interactions energy: -436.137 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.126 local terms energy: -158.279723 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -597.229556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.229556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.586556 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -165.310065 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -563.530996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.530996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.995458 (E_RNA) where: Base-Base interactions energy: -419.354 where: short stacking energy: -153.807 Base-Backbone interact. energy: -0.954 local terms energy: -144.628930 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -541.911389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.911389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424583 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -145.382 Base-Backbone interact. energy: -1.426 local terms energy: -139.045570 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -559.345887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.345887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.159667 (E_RNA) where: Base-Base interactions energy: -404.049 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.184 local terms energy: -155.925954 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -512.586883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.586883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.881624 (E_RNA) where: Base-Base interactions energy: -391.907 where: short stacking energy: -140.983 Base-Backbone interact. energy: 1.339 local terms energy: -124.313813 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 2.295 (S_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: 120 Temperature: 1.200000 Total energy: -469.667411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.667411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.162512 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.168 local terms energy: -119.454450 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 4.495 (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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -439.584234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.584234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.670868 (E_RNA) where: Base-Base interactions energy: -321.660 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.499 local terms energy: -126.511877 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -30.000 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: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -396.691239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.691239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.664851 (E_RNA) where: Base-Base interactions energy: -302.224 where: short stacking energy: -109.529 Base-Backbone interact. energy: 1.463 local terms energy: -110.904015 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -29.142 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -375.216449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.216449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.170619 (E_RNA) where: Base-Base interactions energy: -277.982 where: short stacking energy: -99.347 Base-Backbone interact. energy: 5.233 local terms energy: -110.047110 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -605.611253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.611253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853246 (E_RNA) where: Base-Base interactions energy: -444.989 where: short stacking energy: -168.490 Base-Backbone interact. energy: -0.001 local terms energy: -160.863419 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -599.538660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.538660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.903530 (E_RNA) where: Base-Base interactions energy: -433.257 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.898 local terms energy: -165.748172 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -562.822476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.822476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.446449 (E_RNA) where: Base-Base interactions energy: -410.147 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.514 local terms energy: -152.849404 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -564.870754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.870754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.635463 (E_RNA) where: Base-Base interactions energy: -406.878 where: short stacking energy: -147.310 Base-Backbone interact. energy: 0.303 local terms energy: -159.060576 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -532.129283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.129283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.935474 (E_RNA) where: Base-Base interactions energy: -392.080 where: short stacking energy: -137.586 Base-Backbone interact. energy: 1.003 local terms energy: -141.858144 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -528.334733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.136450 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -143.748 Base-Backbone interact. energy: 3.293 local terms energy: -140.541859 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 5.802 (S_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: 121 Temperature: 1.200000 Total energy: -463.089894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.089894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952071 (E_RNA) where: Base-Base interactions energy: -344.856 where: short stacking energy: -131.406 Base-Backbone interact. energy: 1.074 local terms energy: -127.170789 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -32.832 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -442.641040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.641040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.391836 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -111.448 Base-Backbone interact. energy: 2.018 local terms energy: -122.927069 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -399.254991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.254991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.800703 (E_RNA) where: Base-Base interactions energy: -300.372 where: short stacking energy: -94.046 Base-Backbone interact. energy: 1.713 local terms energy: -112.141838 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -21.826 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -397.883691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.883691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.926092 (E_RNA) where: Base-Base interactions energy: -289.062 where: short stacking energy: -101.978 Base-Backbone interact. energy: 2.770 local terms energy: -121.217847 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -603.536294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.536294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.683742 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.001 local terms energy: -167.442545 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -597.572023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.572023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744585 (E_RNA) where: Base-Base interactions energy: -433.654 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.001 local terms energy: -164.089646 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -568.401364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126540 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -154.876 Base-Backbone interact. energy: 0.077 local terms energy: -145.651149 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -557.459673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.459673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.300765 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -151.732 Base-Backbone interact. energy: 0.608 local terms energy: -140.078693 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -530.076960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.076960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552392 (E_RNA) where: Base-Base interactions energy: -385.865 where: short stacking energy: -136.782 Base-Backbone interact. energy: -1.494 local terms energy: -144.193128 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -534.792661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.792661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.609772 (E_RNA) where: Base-Base interactions energy: -391.237 where: short stacking energy: -141.773 Base-Backbone interact. energy: 0.904 local terms energy: -145.276651 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -462.624641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.624641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.469875 (E_RNA) where: Base-Base interactions energy: -334.519 where: short stacking energy: -112.350 Base-Backbone interact. energy: 1.584 local terms energy: -132.534442 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -28.374 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -464.032372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.032372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.167166 (E_RNA) where: Base-Base interactions energy: -339.565 where: short stacking energy: -116.470 Base-Backbone interact. energy: 2.722 local terms energy: -129.324141 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 2.135 (S_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: -409.343018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.343018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.044628 (E_RNA) where: Base-Base interactions energy: -299.626 where: short stacking energy: -101.898 Base-Backbone interact. energy: 2.929 local terms energy: -118.347604 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -20.467 Dist. restrs. and SS energy: 5.702 (S_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: 122 Temperature: 1.350000 Total energy: -383.439902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.439902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.357650 (E_RNA) where: Base-Base interactions energy: -281.415 where: short stacking energy: -100.034 Base-Backbone interact. energy: -0.367 local terms energy: -106.576318 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 4.918 (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: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -604.435994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.587714 (E_RNA) where: Base-Base interactions energy: -441.886 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.001 local terms energy: -162.700946 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -595.234920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.534163 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.312 local terms energy: -162.496096 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -561.508349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.508349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.247081 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -149.546 Base-Backbone interact. energy: -0.995 local terms energy: -149.450444 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -555.777996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.777996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323411 (E_RNA) where: Base-Base interactions energy: -410.867 where: short stacking energy: -148.650 Base-Backbone interact. energy: -1.032 local terms energy: -144.874170 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -531.686665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.919000 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -137.926 Base-Backbone interact. energy: 0.073 local terms energy: -145.567077 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -542.174945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.174945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.148635 (E_RNA) where: Base-Base interactions energy: -396.170 where: short stacking energy: -144.804 Base-Backbone interact. energy: 1.894 local terms energy: -148.872398 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -472.894733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.894733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.815749 (E_RNA) where: Base-Base interactions energy: -358.809 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.134 local terms energy: -118.873070 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -28.849 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: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -459.568530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.568530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.630650 (E_RNA) where: Base-Base interactions energy: -338.275 where: short stacking energy: -119.938 Base-Backbone interact. energy: -1.212 local terms energy: -124.143423 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -31.432 Dist. restrs. and SS energy: 4.062 (S_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: -394.378524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.378524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.118032 (E_RNA) where: Base-Base interactions energy: -297.742 where: short stacking energy: -110.650 Base-Backbone interact. energy: 0.006 local terms energy: -106.742651 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 9.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -376.376351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.376351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.374410 (E_RNA) where: Base-Base interactions energy: -289.784 where: short stacking energy: -102.262 Base-Backbone interact. energy: 1.097 local terms energy: -98.687719 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 10.998 (S_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: 124 Temperature: 0.900000 Total energy: -597.933381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.192290 (E_RNA) where: Base-Base interactions energy: -437.293 where: short stacking energy: -168.363 Base-Backbone interact. energy: -0.002 local terms energy: -161.435414 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -588.247203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491149 (E_RNA) where: Base-Base interactions energy: -428.303 where: short stacking energy: -164.467 Base-Backbone interact. energy: -0.001 local terms energy: -161.002352 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -564.086920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.086920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.859115 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -148.914 Base-Backbone interact. energy: -0.120 local terms energy: -156.863101 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -42.433 Dist. restrs. and SS energy: 0.772 (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: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -555.881684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.881684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435654 (E_RNA) where: Base-Base interactions energy: -405.564 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.721 local terms energy: -150.150259 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -532.643307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.643307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949567 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -141.796 Base-Backbone interact. energy: -0.677 local terms energy: -142.270288 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -41.095 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -516.496364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.496364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.363535 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -135.138 Base-Backbone interact. energy: -0.363 local terms energy: -138.342934 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -458.278384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.278384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.925867 (E_RNA) where: Base-Base interactions energy: -331.400 where: short stacking energy: -116.373 Base-Backbone interact. energy: 1.681 local terms energy: -136.206511 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 7.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -449.406579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.406579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.825938 (E_RNA) where: Base-Base interactions energy: -336.651 where: short stacking energy: -116.315 Base-Backbone interact. energy: -1.286 local terms energy: -114.888513 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -372.992136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.992136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.960730 (E_RNA) where: Base-Base interactions energy: -275.640 where: short stacking energy: -98.684 Base-Backbone interact. energy: 3.473 local terms energy: -112.793895 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 11.969 (S_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: 124 Temperature: 1.350000 Total energy: -364.808748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.808748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.485001 (E_RNA) where: Base-Base interactions energy: -276.031 where: short stacking energy: -100.319 Base-Backbone interact. energy: 3.346 local terms energy: -103.799417 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -21.964 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -597.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065089 (E_RNA) where: Base-Base interactions energy: -431.196 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.000 local terms energy: -166.869269 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -602.497233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.497233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.684851 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.000 local terms energy: -162.955654 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -52.512 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -570.109847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644406 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -144.018 Base-Backbone interact. energy: -1.040 local terms energy: -158.093107 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 1.535 (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: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -536.856245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828941 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -145.394 Base-Backbone interact. energy: -1.239 local terms energy: -144.425093 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -41.877 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -532.759415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.759415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.654322 (E_RNA) where: Base-Base interactions energy: -404.120 where: short stacking energy: -143.603 Base-Backbone interact. energy: -0.651 local terms energy: -128.882993 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -537.022749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.022749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.290213 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -137.649 Base-Backbone interact. energy: -1.735 local terms energy: -144.315950 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -456.091230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.091230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.004696 (E_RNA) where: Base-Base interactions energy: -346.361 where: short stacking energy: -120.307 Base-Backbone interact. energy: 0.142 local terms energy: -116.785599 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -28.677 Dist. restrs. and SS energy: 6.913 (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: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -446.622675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.622675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.198849 (E_RNA) where: Base-Base interactions energy: -322.849 where: short stacking energy: -123.338 Base-Backbone interact. energy: -0.175 local terms energy: -128.174076 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 4.576 (S_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: -385.914642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.914642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.647872 (E_RNA) where: Base-Base interactions energy: -278.091 where: short stacking energy: -94.352 Base-Backbone interact. energy: 0.105 local terms energy: -115.662034 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -22.757 Dist. restrs. and SS energy: 7.733 (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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -364.860502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.860502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.176919 (E_RNA) where: Base-Base interactions energy: -271.677 where: short stacking energy: -104.679 Base-Backbone interact. energy: 5.851 local terms energy: -109.607956 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 10.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -592.585941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.826517 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.157 local terms energy: -156.006522 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -602.438470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.438470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.941621 (E_RNA) where: Base-Base interactions energy: -433.307 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.591 local terms energy: -169.043868 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -562.548488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.548488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.903034 (E_RNA) where: Base-Base interactions energy: -413.715 where: short stacking energy: -148.063 Base-Backbone interact. energy: -2.108 local terms energy: -147.079994 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -532.648829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.847982 (E_RNA) where: Base-Base interactions energy: -388.092 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.655 local terms energy: -147.410981 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 2.199 (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: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -537.678159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795087 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.324 local terms energy: -141.022535 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 1.117 (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: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -539.857218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.857218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463453 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -135.630 Base-Backbone interact. energy: 1.104 local terms energy: -148.884041 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -459.768673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.121062 (E_RNA) where: Base-Base interactions energy: -348.144 where: short stacking energy: -121.136 Base-Backbone interact. energy: 1.423 local terms energy: -125.400714 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 12.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -448.762147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.762147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.275285 (E_RNA) where: Base-Base interactions energy: -337.509 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.570 local terms energy: -117.196644 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -371.567680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.567680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.075234 (E_RNA) where: Base-Base interactions energy: -280.925 where: short stacking energy: -100.808 Base-Backbone interact. energy: 3.809 local terms energy: -102.542129 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 7.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -394.968661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.968661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.650663 (E_RNA) where: Base-Base interactions energy: -294.347 where: short stacking energy: -98.040 Base-Backbone interact. energy: -1.192 local terms energy: -109.111360 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -25.873 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: 7 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -597.584007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.672617 (E_RNA) where: Base-Base interactions energy: -438.783 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.006 local terms energy: -159.423882 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -595.300979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.300979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.389308 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.001 local terms energy: -161.731025 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -561.581661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987053 (E_RNA) where: Base-Base interactions energy: -417.803 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.109 local terms energy: -144.074918 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -550.996239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.996239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869603 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -143.218 Base-Backbone interact. energy: 0.661 local terms energy: -147.797423 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -528.067810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.721876 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -137.988 Base-Backbone interact. energy: 0.248 local terms energy: -135.774085 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -531.581361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.581361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.112627 (E_RNA) where: Base-Base interactions energy: -394.302 where: short stacking energy: -144.365 Base-Backbone interact. energy: 0.457 local terms energy: -140.267982 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 2.531 (S_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: 127 Temperature: 1.200000 Total energy: -473.507818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.507818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.430683 (E_RNA) where: Base-Base interactions energy: -371.699 where: short stacking energy: -130.126 Base-Backbone interact. energy: 2.998 local terms energy: -117.730524 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 12.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -444.659712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.659712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.251418 (E_RNA) where: Base-Base interactions energy: -337.416 where: short stacking energy: -118.903 Base-Backbone interact. energy: -0.281 local terms energy: -114.554752 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -407.628830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.628830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.514835 (E_RNA) where: Base-Base interactions energy: -299.779 where: short stacking energy: -100.980 Base-Backbone interact. energy: 0.003 local terms energy: -114.738673 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -23.138 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: 127 Temperature: 1.350000 Total energy: -390.235510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.235510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.157184 (E_RNA) where: Base-Base interactions energy: -305.131 where: short stacking energy: -107.544 Base-Backbone interact. energy: 1.371 local terms energy: -92.397361 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -598.225341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.225341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.271370 (E_RNA) where: Base-Base interactions energy: -436.742 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.001 local terms energy: -162.001069 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -589.512813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.512813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.579949 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.002 local terms energy: -165.050813 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -562.131724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.571360 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.611 local terms energy: -151.071083 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -549.198273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.198273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.149244 (E_RNA) where: Base-Base interactions energy: -408.466 where: short stacking energy: -148.781 Base-Backbone interact. energy: 0.487 local terms energy: -142.170224 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -518.217208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.404154 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -136.750 Base-Backbone interact. energy: -1.517 local terms energy: -134.977269 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -522.589768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.589768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.887008 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.341 local terms energy: -147.834801 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -460.476669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.476669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.831835 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -116.692 Base-Backbone interact. energy: 0.948 local terms energy: -115.495330 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 8.355 (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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -441.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.389026 (E_RNA) where: Base-Base interactions energy: -330.013 where: short stacking energy: -106.523 Base-Backbone interact. energy: -0.112 local terms energy: -115.263747 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -397.328332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.328332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.890450 (E_RNA) where: Base-Base interactions energy: -294.816 where: short stacking energy: -102.219 Base-Backbone interact. energy: -0.523 local terms energy: -108.551227 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 6.562 (S_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: 128 Temperature: 1.350000 Total energy: -374.225074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.225074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.816056 (E_RNA) where: Base-Base interactions energy: -280.110 where: short stacking energy: -91.541 Base-Backbone interact. energy: -0.316 local terms energy: -101.390043 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -601.711354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.711354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.998253 (E_RNA) where: Base-Base interactions energy: -441.012 where: short stacking energy: -168.777 Base-Backbone interact. energy: -0.002 local terms energy: -162.575785 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -571.461969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.461969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.789806 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -151.809 Base-Backbone interact. energy: 2.089 local terms energy: -157.892787 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -583.223047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.241651 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.126 local terms energy: -153.031391 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -535.738297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.738297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.731615 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -148.641 Base-Backbone interact. energy: 0.487 local terms energy: -138.541493 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -530.886594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625262 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -141.675 Base-Backbone interact. energy: 0.715 local terms energy: -134.776248 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -518.406482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.406482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.257446 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.174 local terms energy: -144.053291 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -448.462426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.462426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.545676 (E_RNA) where: Base-Base interactions energy: -339.060 where: short stacking energy: -116.076 Base-Backbone interact. energy: 0.463 local terms energy: -111.948662 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 2.083 (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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -434.270229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.270229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.535141 (E_RNA) where: Base-Base interactions energy: -308.412 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.371 local terms energy: -131.752370 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -28.258 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: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -395.510476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.510476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.295582 (E_RNA) where: Base-Base interactions energy: -290.788 where: short stacking energy: -106.730 Base-Backbone interact. energy: 0.099 local terms energy: -109.606387 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 4.785 (S_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: 129 Temperature: 1.350000 Total energy: -393.419771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.419771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.344723 (E_RNA) where: Base-Base interactions energy: -291.803 where: short stacking energy: -106.062 Base-Backbone interact. energy: -0.152 local terms energy: -109.389663 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -599.149816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.302178 (E_RNA) where: Base-Base interactions energy: -434.996 where: short stacking energy: -167.294 Base-Backbone interact. energy: 0.464 local terms energy: -164.770192 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -53.789 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -573.150666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.150666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.379204 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -142.229 Base-Backbone interact. energy: 0.685 local terms energy: -155.468407 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -551.032882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.430188 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -151.409 Base-Backbone interact. energy: 0.282 local terms energy: -144.228847 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -587.103734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.103734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.315123 (E_RNA) where: Base-Base interactions energy: -428.570 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.266 local terms energy: -158.479712 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -534.512052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653614 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.285 local terms energy: -134.884116 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -537.259174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.259174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.036554 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -150.060 Base-Backbone interact. energy: -1.049 local terms energy: -138.495097 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -37.359 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -459.536229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.536229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.185686 (E_RNA) where: Base-Base interactions energy: -332.671 where: short stacking energy: -121.040 Base-Backbone interact. energy: 0.055 local terms energy: -134.570045 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -32.396 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -437.291529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.291529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.405296 (E_RNA) where: Base-Base interactions energy: -330.803 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.630 local terms energy: -111.972085 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -416.779417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.779417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.261602 (E_RNA) where: Base-Base interactions energy: -302.039 where: short stacking energy: -110.968 Base-Backbone interact. energy: -1.294 local terms energy: -119.928234 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 6.482 (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: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -398.021910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.021910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.186701 (E_RNA) where: Base-Base interactions energy: -292.219 where: short stacking energy: -107.550 Base-Backbone interact. energy: 2.339 local terms energy: -115.307006 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -26.007 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -597.821245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.821245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157765 (E_RNA) where: Base-Base interactions energy: -438.642 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.043 local terms energy: -159.472302 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -52.690 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -570.270923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352852 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -147.335 Base-Backbone interact. energy: 0.796 local terms energy: -148.530025 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -545.536270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.536270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.731657 (E_RNA) where: Base-Base interactions energy: -399.651 where: short stacking energy: -140.652 Base-Backbone interact. energy: 0.725 local terms energy: -147.804743 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -580.827740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.827740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504292 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.001 local terms energy: -152.249136 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -529.495279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.495279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.525015 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -138.128 Base-Backbone interact. energy: -0.315 local terms energy: -140.356607 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 6.030 (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: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -532.426263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.426263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853147 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -143.242 Base-Backbone interact. energy: 0.853 local terms energy: -135.844205 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -450.896522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.896522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.608480 (E_RNA) where: Base-Base interactions energy: -335.790 where: short stacking energy: -120.251 Base-Backbone interact. energy: -0.247 local terms energy: -119.571070 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -425.361889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.361889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.770071 (E_RNA) where: Base-Base interactions energy: -308.933 where: short stacking energy: -106.409 Base-Backbone interact. energy: -0.428 local terms energy: -119.409167 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 3.408 (S_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: -406.049170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.049170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.816525 (E_RNA) where: Base-Base interactions energy: -310.001 where: short stacking energy: -108.958 Base-Backbone interact. energy: -0.352 local terms energy: -100.463409 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 4.767 (S_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: 131 Temperature: 1.350000 Total energy: -398.334710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.334710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.129809 (E_RNA) where: Base-Base interactions energy: -293.894 where: short stacking energy: -97.761 Base-Backbone interact. energy: 0.772 local terms energy: -114.148102 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -598.961106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.961106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.367334 (E_RNA) where: Base-Base interactions energy: -436.843 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.020 local terms energy: -162.504242 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -52.333 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -574.107574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.107574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.452315 (E_RNA) where: Base-Base interactions energy: -422.417 where: short stacking energy: -151.589 Base-Backbone interact. energy: 1.781 local terms energy: -154.244021 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -35.924 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 0.345 (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: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -587.144502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.144502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.488798 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -160.268 Base-Backbone interact. energy: -0.776 local terms energy: -160.620045 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -541.812434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.812434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.141577 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -149.221 Base-Backbone interact. energy: -1.083 local terms energy: -141.617992 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -536.924741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.924741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630121 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.685 local terms energy: -147.126756 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -526.077732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.077732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.576096 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -136.134 Base-Backbone interact. energy: -1.049 local terms energy: -138.362425 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 5.498 (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: 8 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -453.196654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.196654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.039972 (E_RNA) where: Base-Base interactions energy: -337.788 where: short stacking energy: -120.081 Base-Backbone interact. energy: 3.396 local terms energy: -127.647696 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -33.912 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: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -429.494031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.494031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.537214 (E_RNA) where: Base-Base interactions energy: -306.841 where: short stacking energy: -113.715 Base-Backbone interact. energy: -0.180 local terms energy: -134.516900 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -30.901 Dist. restrs. and SS energy: 12.043 (S_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: -424.226120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.226120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.456551 (E_RNA) where: Base-Base interactions energy: -325.554 where: short stacking energy: -111.029 Base-Backbone interact. energy: 2.081 local terms energy: -106.983157 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 6.230 (S_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: -385.818516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.818516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.030478 (E_RNA) where: Base-Base interactions energy: -291.736 where: short stacking energy: -103.350 Base-Backbone interact. energy: 3.131 local terms energy: -104.425445 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -23.593 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -597.469422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.469422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711223 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -165.242272 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -51.848 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -598.052711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648474 (E_RNA) where: Base-Base interactions energy: -436.238 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.002 local terms energy: -162.408444 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -573.649476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.649476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.824688 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -149.502 Base-Backbone interact. energy: 1.758 local terms energy: -160.862348 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -545.534253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.534253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498151 (E_RNA) where: Base-Base interactions energy: -394.990 where: short stacking energy: -151.791 Base-Backbone interact. energy: -2.386 local terms energy: -149.121982 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 0.964 (S_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: -546.914781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.038331 (E_RNA) where: Base-Base interactions energy: -404.110 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.789 local terms energy: -144.139523 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -528.461167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.060285 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -136.696 Base-Backbone interact. energy: -1.272 local terms energy: -135.856314 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -455.327123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.327123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.542414 (E_RNA) where: Base-Base interactions energy: -330.894 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.698 local terms energy: -127.950387 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -28.989 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: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -428.101419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.101419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.597537 (E_RNA) where: Base-Base interactions energy: -316.357 where: short stacking energy: -117.580 Base-Backbone interact. energy: 0.507 local terms energy: -114.747457 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -402.696109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.696109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.830352 (E_RNA) where: Base-Base interactions energy: -293.991 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.948 local terms energy: -113.891664 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -26.216 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: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -385.209922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.209922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541326 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -108.050 Base-Backbone interact. energy: 3.308 local terms energy: -92.360004 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -601.643587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.643587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.993062 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.414 local terms energy: -170.525781 where: bonds (distance) C4'-P energy: -32.796 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -599.188102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.188102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.503312 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -168.790944 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -566.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.672869 (E_RNA) where: Base-Base interactions energy: -430.328 where: short stacking energy: -158.255 Base-Backbone interact. energy: 2.145 local terms energy: -138.489693 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -558.061711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630033 (E_RNA) where: Base-Base interactions energy: -416.269 where: short stacking energy: -154.072 Base-Backbone interact. energy: 0.808 local terms energy: -143.168383 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -534.222306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.069552 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -144.806 Base-Backbone interact. energy: -1.291 local terms energy: -126.463011 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -542.761756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.486127 (E_RNA) where: Base-Base interactions energy: -393.700 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.172 local terms energy: -150.614039 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.724 (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: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -438.272578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.272578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.569425 (E_RNA) where: Base-Base interactions energy: -328.706 where: short stacking energy: -108.966 Base-Backbone interact. energy: 0.768 local terms energy: -113.631406 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -23.318 Dist. restrs. and SS energy: 3.297 (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: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -457.964334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.964334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.984849 (E_RNA) where: Base-Base interactions energy: -340.552 where: short stacking energy: -120.782 Base-Backbone interact. energy: 1.399 local terms energy: -121.831616 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 3.021 (S_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: 134 Temperature: 1.300000 Total energy: -403.820982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.820982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.085139 (E_RNA) where: Base-Base interactions energy: -316.835 where: short stacking energy: -105.076 Base-Backbone interact. energy: 0.902 local terms energy: -99.152204 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -21.703 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: 10, replica: 5 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -391.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.648736 (E_RNA) where: Base-Base interactions energy: -309.534 where: short stacking energy: -111.286 Base-Backbone interact. energy: 0.386 local terms energy: -87.500495 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -20.147 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: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -593.920474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.920474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.509144 (E_RNA) where: Base-Base interactions energy: -429.648 where: short stacking energy: -164.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.860569 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -596.414420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656010 (E_RNA) where: Base-Base interactions energy: -438.152 where: short stacking energy: -165.637 Base-Backbone interact. energy: -0.002 local terms energy: -158.501854 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -569.152173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.152173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131608 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -149.649 Base-Backbone interact. energy: -0.856 local terms energy: -145.059728 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.979 (S_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: 135 Temperature: 1.050000 Total energy: -558.993231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.993231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.203599 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -146.995 Base-Backbone interact. energy: 0.129 local terms energy: -150.919472 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -540.966725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.966725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.263669 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -147.583 Base-Backbone interact. energy: 0.454 local terms energy: -133.239034 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -540.119066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.690473 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -140.133 Base-Backbone interact. energy: 1.108 local terms energy: -143.151517 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -446.629991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.629991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.584221 (E_RNA) where: Base-Base interactions energy: -325.965 where: short stacking energy: -105.990 Base-Backbone interact. energy: -0.493 local terms energy: -126.126368 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -442.076240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.076240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.529275 (E_RNA) where: Base-Base interactions energy: -332.416 where: short stacking energy: -125.932 Base-Backbone interact. energy: 0.962 local terms energy: -117.074902 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 6.453 (S_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: 135 Temperature: 1.300000 Total energy: -413.566061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.566061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.058684 (E_RNA) where: Base-Base interactions energy: -319.647 where: short stacking energy: -108.230 Base-Backbone interact. energy: 1.724 local terms energy: -102.135837 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 6.493 (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: 135 Temperature: 1.350000 Total energy: -352.838704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.743537 (E_RNA) where: Base-Base interactions energy: -263.609 where: short stacking energy: -89.519 Base-Backbone interact. energy: 0.627 local terms energy: -101.761494 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 11.905 (S_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: 136 Temperature: 0.900000 Total energy: -599.281514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.281514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.483299 (E_RNA) where: Base-Base interactions energy: -431.235 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.000 local terms energy: -168.247800 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -592.790481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.790481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834096 (E_RNA) where: Base-Base interactions energy: -441.750 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.001 local terms energy: -153.163005 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -560.961180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.961180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.175775 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.463 local terms energy: -149.421114 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -562.701773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969786 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -151.663 Base-Backbone interact. energy: 3.068 local terms energy: -139.653274 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -541.230265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.230265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.562273 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -147.806 Base-Backbone interact. energy: -0.747 local terms energy: -142.351241 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -519.472737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.472737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147623 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.543 local terms energy: -130.922590 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -442.318107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.318107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.255197 (E_RNA) where: Base-Base interactions energy: -330.064 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.261 local terms energy: -114.929741 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -450.326007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.326007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.678716 (E_RNA) where: Base-Base interactions energy: -328.767 where: short stacking energy: -117.394 Base-Backbone interact. energy: 0.344 local terms energy: -128.256266 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 6.353 (S_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: 136 Temperature: 1.300000 Total energy: -405.915710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.915710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.294919 (E_RNA) where: Base-Base interactions energy: -298.195 where: short stacking energy: -113.273 Base-Backbone interact. energy: -0.704 local terms energy: -114.395561 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -28.564 Dist. restrs. and SS energy: 7.379 (S_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: -333.264557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.264557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.699613 (E_RNA) where: Base-Base interactions energy: -244.373 where: short stacking energy: -81.723 Base-Backbone interact. energy: 5.385 local terms energy: -98.711416 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -601.036491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.036491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.468078 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.042 local terms energy: -171.676624 where: bonds (distance) C4'-P energy: -31.752 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -586.634130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.634130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.756952 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.175 local terms energy: -156.681834 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -561.312992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.312992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.368895 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -150.652 Base-Backbone interact. energy: 1.142 local terms energy: -143.113140 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.056 (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: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -547.693947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.693947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.229033 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -147.475 Base-Backbone interact. energy: 3.475 local terms energy: -138.116997 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -541.412365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877590 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -139.856 Base-Backbone interact. energy: -1.077 local terms energy: -149.965365 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -535.361428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.361428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.108661 (E_RNA) where: Base-Base interactions energy: -388.073 where: short stacking energy: -141.326 Base-Backbone interact. energy: -1.422 local terms energy: -146.613397 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -464.396877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.396877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.545015 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -118.208 Base-Backbone interact. energy: -1.411 local terms energy: -126.346659 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -28.907 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -439.611310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.611310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.012550 (E_RNA) where: Base-Base interactions energy: -318.499 where: short stacking energy: -108.743 Base-Backbone interact. energy: 0.943 local terms energy: -124.456382 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 2.401 (S_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: 137 Temperature: 1.300000 Total energy: -440.060763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.060763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.946393 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.741 local terms energy: -120.259266 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -28.490 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: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -374.803681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.803681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.423917 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -92.109 Base-Backbone interact. energy: -0.230 local terms energy: -119.294903 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 10.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -592.494182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.494182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545647 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -164.428 Base-Backbone interact. energy: -0.290 local terms energy: -158.084691 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -591.055729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557643 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.002 local terms energy: -160.323043 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -555.237885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.237885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422953 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -146.217 Base-Backbone interact. energy: 0.577 local terms energy: -150.579057 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -40.935 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -539.757831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.757831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402461 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -140.514 Base-Backbone interact. energy: -1.531 local terms energy: -144.664602 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -549.737068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.737068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.102594 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -145.060 Base-Backbone interact. energy: 0.862 local terms energy: -134.064308 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -533.111540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.111540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.406628 (E_RNA) where: Base-Base interactions energy: -394.142 where: short stacking energy: -140.566 Base-Backbone interact. energy: 0.371 local terms energy: -139.635581 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -422.985066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.985066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.446113 (E_RNA) where: Base-Base interactions energy: -297.733 where: short stacking energy: -103.775 Base-Backbone interact. energy: 0.738 local terms energy: -132.451062 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -28.821 Dist. restrs. and SS energy: 6.461 (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: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -431.994028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.994028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.639639 (E_RNA) where: Base-Base interactions energy: -324.317 where: short stacking energy: -120.151 Base-Backbone interact. energy: -1.320 local terms energy: -111.002425 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 4.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -454.257540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.257540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.250920 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -124.693 Base-Backbone interact. energy: 0.623 local terms energy: -112.545804 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -335.387077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.387077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.758309 (E_RNA) where: Base-Base interactions energy: -253.893 where: short stacking energy: -93.175 Base-Backbone interact. energy: 0.884 local terms energy: -96.750002 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 14.371 (S_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: 139 Temperature: 0.900000 Total energy: -596.132697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.132697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.321492 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -169.075 Base-Backbone interact. energy: -0.003 local terms energy: -162.279104 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -592.482805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.149472 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.004 local terms energy: -158.478847 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -547.235564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606994 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.720 local terms energy: -146.490596 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -555.123185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.123185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.499462 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -142.333 Base-Backbone interact. energy: -0.829 local terms energy: -149.296203 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -553.151841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.416338 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -142.839 Base-Backbone interact. energy: 0.423 local terms energy: -151.894969 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -542.772101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.772101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497667 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -141.107 Base-Backbone interact. energy: 3.282 local terms energy: -144.368156 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -427.351204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.351204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.832724 (E_RNA) where: Base-Base interactions energy: -326.051 where: short stacking energy: -120.269 Base-Backbone interact. energy: 2.549 local terms energy: -110.331388 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -495.092855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.092855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.719915 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -132.324 Base-Backbone interact. energy: 2.641 local terms energy: -117.258805 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -434.758072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.758072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.765981 (E_RNA) where: Base-Base interactions energy: -323.076 where: short stacking energy: -108.441 Base-Backbone interact. energy: 10.371 local terms energy: -125.061305 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -340.372625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.372625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.317884 (E_RNA) where: Base-Base interactions energy: -264.229 where: short stacking energy: -93.545 Base-Backbone interact. energy: 1.060 local terms energy: -85.149000 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -16.705 Dist. restrs. and SS energy: 7.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -592.791802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.891961 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -163.055 Base-Backbone interact. energy: -0.003 local terms energy: -160.937012 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.225438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.225438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.532725 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -162.030 Base-Backbone interact. energy: -0.005 local terms energy: -163.481756 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -557.078144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.078144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841925 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -138.394 Base-Backbone interact. energy: -2.359 local terms energy: -148.172419 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -551.487244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.640959 (E_RNA) where: Base-Base interactions energy: -403.640 where: short stacking energy: -150.810 Base-Backbone interact. energy: -1.351 local terms energy: -147.649892 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -544.093242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.093242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.677343 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -137.997 Base-Backbone interact. energy: 3.721 local terms energy: -157.835142 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -520.739215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.739215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.148930 (E_RNA) where: Base-Base interactions energy: -392.315 where: short stacking energy: -136.905 Base-Backbone interact. energy: -0.703 local terms energy: -128.130370 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -500.219140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.219140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.894270 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -134.855 Base-Backbone interact. energy: 0.604 local terms energy: -123.004122 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -424.672108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.672108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.079713 (E_RNA) where: Base-Base interactions energy: -318.245 where: short stacking energy: -110.240 Base-Backbone interact. energy: -0.861 local terms energy: -111.973110 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 6.408 (S_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: 140 Temperature: 1.300000 Total energy: -419.485834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.485834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.237699 (E_RNA) where: Base-Base interactions energy: -314.025 where: short stacking energy: -123.621 Base-Backbone interact. energy: 2.507 local terms energy: -111.719521 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 3.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -339.171631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.171631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.519039 (E_RNA) where: Base-Base interactions energy: -258.495 where: short stacking energy: -89.781 Base-Backbone interact. energy: 0.625 local terms energy: -92.648378 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -15.548 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -16.653 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: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -588.741921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.741921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.911080 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -160.212784 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -603.652615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.652615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.843829 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.001 local terms energy: -166.511484 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -559.857107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642379 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -157.208 Base-Backbone interact. energy: 0.351 local terms energy: -150.146305 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 1.785 (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: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -535.509697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.509697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.138966 (E_RNA) where: Base-Base interactions energy: -387.697 where: short stacking energy: -141.214 Base-Backbone interact. energy: 0.354 local terms energy: -150.795741 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -39.552 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -542.386934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.700531 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -145.184 Base-Backbone interact. energy: 1.636 local terms energy: -140.655376 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -533.741495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.741495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.351530 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -147.955 Base-Backbone interact. energy: 1.262 local terms energy: -136.058632 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 4.610 (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: 8 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -495.721276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.721276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.812361 (E_RNA) where: Base-Base interactions energy: -360.794 where: short stacking energy: -131.473 Base-Backbone interact. energy: 2.721 local terms energy: -139.739074 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -433.206736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.206736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.534688 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -111.977 Base-Backbone interact. energy: -0.016 local terms energy: -121.470848 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -398.295181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.295181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.473881 (E_RNA) where: Base-Base interactions energy: -307.142 where: short stacking energy: -113.725 Base-Backbone interact. energy: 7.307 local terms energy: -105.638929 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -26.783 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: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -339.889269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.889269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.267772 (E_RNA) where: Base-Base interactions energy: -258.119 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.501 local terms energy: -92.648622 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -10.462 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 11.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -598.157987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.338163 (E_RNA) where: Base-Base interactions energy: -433.379 where: short stacking energy: -165.951 Base-Backbone interact. energy: 0.531 local terms energy: -165.489813 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -596.788364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.788364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164773 (E_RNA) where: Base-Base interactions energy: -440.424 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.030 local terms energy: -156.834663 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -558.513457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.513457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506282 (E_RNA) where: Base-Base interactions energy: -412.892 where: short stacking energy: -146.109 Base-Backbone interact. energy: -2.740 local terms energy: -144.873998 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -548.063184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375792 (E_RNA) where: Base-Base interactions energy: -409.270 where: short stacking energy: -143.973 Base-Backbone interact. energy: -0.093 local terms energy: -139.012274 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -542.688271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.688271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.189430 (E_RNA) where: Base-Base interactions energy: -394.935 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.132 local terms energy: -149.122097 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -524.957410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.996961 (E_RNA) where: Base-Base interactions energy: -383.694 where: short stacking energy: -142.238 Base-Backbone interact. energy: -1.315 local terms energy: -141.988289 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -437.030636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.030636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.150916 (E_RNA) where: Base-Base interactions energy: -344.453 where: short stacking energy: -123.737 Base-Backbone interact. energy: 4.238 local terms energy: -100.936560 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -10.145 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -480.356610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.356610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.000116 (E_RNA) where: Base-Base interactions energy: -361.339 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.697 local terms energy: -119.963807 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 1.644 (S_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: 142 Temperature: 1.300000 Total energy: -427.423177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568920 (E_RNA) where: Base-Base interactions energy: -305.726 where: short stacking energy: -115.047 Base-Backbone interact. energy: -2.052 local terms energy: -128.791201 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 9.146 (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: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -351.863769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.617387 (E_RNA) where: Base-Base interactions energy: -253.399 where: short stacking energy: -89.714 Base-Backbone interact. energy: -0.846 local terms energy: -112.373067 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 14.754 (S_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: 143 Temperature: 0.900000 Total energy: -599.767555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.767555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.006602 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.239 local terms energy: -164.762715 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -582.372414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903333 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -161.321 Base-Backbone interact. energy: 0.251 local terms energy: -156.961340 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -551.416268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582600 (E_RNA) where: Base-Base interactions energy: -411.278 where: short stacking energy: -149.311 Base-Backbone interact. energy: 1.870 local terms energy: -144.174640 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -543.787947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.004241 (E_RNA) where: Base-Base interactions energy: -401.234 where: short stacking energy: -148.282 Base-Backbone interact. energy: -1.359 local terms energy: -141.411264 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -525.900185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.900185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.957419 (E_RNA) where: Base-Base interactions energy: -392.318 where: short stacking energy: -150.748 Base-Backbone interact. energy: 4.838 local terms energy: -139.477295 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 1.057 (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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -536.283607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.283607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.187863 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -142.149 Base-Backbone interact. energy: 0.326 local terms energy: -142.877171 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -453.776866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.776866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.800795 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -115.126 Base-Backbone interact. energy: 2.546 local terms energy: -116.719627 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -28.361 Dist. restrs. and SS energy: 2.024 (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: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -486.668488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.575444 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -138.252 Base-Backbone interact. energy: 2.125 local terms energy: -113.772345 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -414.305584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.305584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.776163 (E_RNA) where: Base-Base interactions energy: -309.281 where: short stacking energy: -105.052 Base-Backbone interact. energy: 1.327 local terms energy: -112.822600 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 6.471 (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: 143 Temperature: 1.350000 Total energy: -341.861330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.861330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991740 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -81.557 Base-Backbone interact. energy: 7.702 local terms energy: -106.737852 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 12.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -596.925084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.925084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124860 (E_RNA) where: Base-Base interactions energy: -434.363 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.045 local terms energy: -162.716438 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -587.171703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.171703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.621336 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.826296 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -562.069970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.069970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057177 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -152.495 Base-Backbone interact. energy: 2.741 local terms energy: -154.170714 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -557.873262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.873262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898274 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -146.765 Base-Backbone interact. energy: -1.717 local terms energy: -152.066224 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -536.460906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.460906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.582922 (E_RNA) where: Base-Base interactions energy: -398.624 where: short stacking energy: -140.722 Base-Backbone interact. energy: 0.804 local terms energy: -139.763360 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -36.863 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.309696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.309696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.325454 (E_RNA) where: Base-Base interactions energy: -401.863 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.475 local terms energy: -129.987489 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -431.184667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.184667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.167113 (E_RNA) where: Base-Base interactions energy: -310.525 where: short stacking energy: -116.730 Base-Backbone interact. energy: -0.379 local terms energy: -124.263171 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -24.796 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -494.047718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.047718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052773 (E_RNA) where: Base-Base interactions energy: -368.404 where: short stacking energy: -134.270 Base-Backbone interact. energy: 0.942 local terms energy: -128.590934 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 2.005 (S_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: 144 Temperature: 1.300000 Total energy: -338.693221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.693221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.653749 (E_RNA) where: Base-Base interactions energy: -242.210 where: short stacking energy: -94.301 Base-Backbone interact. energy: 1.766 local terms energy: -108.209290 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -15.963 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -394.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.002003 (E_RNA) where: Base-Base interactions energy: -299.419 where: short stacking energy: -102.565 Base-Backbone interact. energy: -0.719 local terms energy: -101.864452 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 7.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -597.256131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.256131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.765912 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.001 local terms energy: -166.024613 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -592.003323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.003323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.241851 (E_RNA) where: Base-Base interactions energy: -432.619 where: short stacking energy: -168.625 Base-Backbone interact. energy: 0.165 local terms energy: -160.746403 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -551.380079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489461 (E_RNA) where: Base-Base interactions energy: -408.004 where: short stacking energy: -147.174 Base-Backbone interact. energy: -1.550 local terms energy: -143.935737 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 2.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -550.179422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.179422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653205 (E_RNA) where: Base-Base interactions energy: -401.769 where: short stacking energy: -148.218 Base-Backbone interact. energy: -0.336 local terms energy: -148.548284 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -533.356575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.356575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.340315 (E_RNA) where: Base-Base interactions energy: -398.345 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.721 local terms energy: -138.273731 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 3.984 (S_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: 145 Temperature: 1.150000 Total energy: -528.000074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.000074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.654721 (E_RNA) where: Base-Base interactions energy: -399.003 where: short stacking energy: -147.431 Base-Backbone interact. energy: 0.766 local terms energy: -130.417581 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -439.654796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.654796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.723657 (E_RNA) where: Base-Base interactions energy: -324.532 where: short stacking energy: -103.528 Base-Backbone interact. energy: 0.636 local terms energy: -122.827983 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -499.314922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.314922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864778 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -132.484 Base-Backbone interact. energy: 2.819 local terms energy: -126.767170 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.628 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -397.169103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.169103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.734155 (E_RNA) where: Base-Base interactions energy: -289.214 where: short stacking energy: -104.945 Base-Backbone interact. energy: -0.604 local terms energy: -111.915528 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 4.565 (S_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: 145 Temperature: 1.350000 Total energy: -398.160481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.160481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.537329 (E_RNA) where: Base-Base interactions energy: -305.435 where: short stacking energy: -114.542 Base-Backbone interact. energy: 1.543 local terms energy: -105.645014 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -23.784 Dist. restrs. and SS energy: 11.377 (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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -593.786665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.786665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.906838 (E_RNA) where: Base-Base interactions energy: -432.068 where: short stacking energy: -161.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.837666 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -593.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.030822 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.002 local terms energy: -159.334875 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -549.558416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.558416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.965730 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -142.839 Base-Backbone interact. energy: 1.679 local terms energy: -143.556197 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -547.431972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.431972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.821997 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -147.340 Base-Backbone interact. energy: -1.322 local terms energy: -137.650916 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -545.281849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.159878 (E_RNA) where: Base-Base interactions energy: -397.162 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.260 local terms energy: -148.738355 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -527.349926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.349926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.952835 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -136.260 Base-Backbone interact. energy: 0.988 local terms energy: -129.137768 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -511.744188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.744188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.736192 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -135.480 Base-Backbone interact. energy: -0.651 local terms energy: -136.094859 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -421.828636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.828636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.811907 (E_RNA) where: Base-Base interactions energy: -316.745 where: short stacking energy: -105.903 Base-Backbone interact. energy: 3.536 local terms energy: -111.602824 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 2.983 (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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -396.720332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.232090 (E_RNA) where: Base-Base interactions energy: -292.773 where: short stacking energy: -101.146 Base-Backbone interact. energy: 0.435 local terms energy: -110.893655 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -22.575 Dist. restrs. and SS energy: 6.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -396.986069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.986069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.646348 (E_RNA) where: Base-Base interactions energy: -310.774 where: short stacking energy: -109.562 Base-Backbone interact. energy: 6.492 local terms energy: -99.364583 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -600.181731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.181731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509012 (E_RNA) where: Base-Base interactions energy: -442.184 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.004 local terms energy: -158.321485 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -597.822730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.822730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.965192 (E_RNA) where: Base-Base interactions energy: -435.134 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.005 local terms energy: -162.826126 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -559.290518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.572722 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -146.953 Base-Backbone interact. energy: 2.235 local terms energy: -147.762203 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -568.810065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.407086 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -154.501 Base-Backbone interact. energy: 0.027 local terms energy: -151.950339 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -548.242190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.242190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.933421 (E_RNA) where: Base-Base interactions energy: -403.458 where: short stacking energy: -144.669 Base-Backbone interact. energy: -1.266 local terms energy: -145.209648 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -544.202707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917872 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -146.076 Base-Backbone interact. energy: 0.081 local terms energy: -148.443618 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -515.931688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.931688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.764171 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.017 local terms energy: -141.744507 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 2.832 (S_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: 147 Temperature: 1.250000 Total energy: -417.172434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.172434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.053925 (E_RNA) where: Base-Base interactions energy: -305.959 where: short stacking energy: -103.214 Base-Backbone interact. energy: 3.174 local terms energy: -119.268299 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -23.016 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -406.470687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.470687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.371410 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -99.610 Base-Backbone interact. energy: 1.703 local terms energy: -112.329466 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 6.901 (S_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: -372.393612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.393612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.664307 (E_RNA) where: Base-Base interactions energy: -276.611 where: short stacking energy: -101.249 Base-Backbone interact. energy: 1.734 local terms energy: -109.787250 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 12.271 (S_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: 148 Temperature: 0.900000 Total energy: -593.863495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.126639 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -162.918 Base-Backbone interact. energy: -0.048 local terms energy: -169.141410 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -592.585925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.585925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.248086 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -164.014 Base-Backbone interact. energy: -0.001 local terms energy: -162.530114 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -550.472695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.767169 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -144.980 Base-Backbone interact. energy: -0.341 local terms energy: -143.466531 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -546.850435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.850435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.991632 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -149.420 Base-Backbone interact. energy: 0.886 local terms energy: -147.955242 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -547.735424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.735424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.734954 (E_RNA) where: Base-Base interactions energy: -407.489 where: short stacking energy: -148.083 Base-Backbone interact. energy: 2.023 local terms energy: -143.268552 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -538.012059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776890 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -145.139 Base-Backbone interact. energy: -1.006 local terms energy: -143.383549 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 1.765 (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: 148 Temperature: 1.200000 Total energy: -496.744056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.744056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.840178 (E_RNA) where: Base-Base interactions energy: -372.284 where: short stacking energy: -133.205 Base-Backbone interact. energy: 0.939 local terms energy: -127.494963 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -38.710 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -425.715552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.715552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.054885 (E_RNA) where: Base-Base interactions energy: -315.826 where: short stacking energy: -106.317 Base-Backbone interact. energy: -0.492 local terms energy: -112.890738 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -431.895535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.895535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.913414 (E_RNA) where: Base-Base interactions energy: -336.235 where: short stacking energy: -116.084 Base-Backbone interact. energy: -0.104 local terms energy: -103.573948 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 8.018 (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: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -383.317724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.317724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.253271 (E_RNA) where: Base-Base interactions energy: -282.379 where: short stacking energy: -111.403 Base-Backbone interact. energy: 2.082 local terms energy: -110.955950 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -23.683 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -598.308958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561389 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -164.335 Base-Backbone interact. energy: -0.032 local terms energy: -166.319096 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -565.844169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.844169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200285 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -147.358 Base-Backbone interact. energy: 2.111 local terms energy: -153.680514 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -41.443 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -581.208961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716051 (E_RNA) where: Base-Base interactions energy: -425.515 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.025 local terms energy: -156.176580 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -554.742352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741194 (E_RNA) where: Base-Base interactions energy: -407.323 where: short stacking energy: -151.599 Base-Backbone interact. energy: 2.445 local terms energy: -150.906443 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -532.225950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.225950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.201548 (E_RNA) where: Base-Base interactions energy: -390.479 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.279 local terms energy: -142.442942 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -24.025 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -536.525802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.525802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.254157 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.233 local terms energy: -139.686507 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -509.024580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095771 (E_RNA) where: Base-Base interactions energy: -382.291 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.017 local terms energy: -127.787881 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -423.315070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.315070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.285763 (E_RNA) where: Base-Base interactions energy: -310.800 where: short stacking energy: -101.188 Base-Backbone interact. energy: -0.761 local terms energy: -117.724435 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 5.971 (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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -420.372601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.372601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.705854 (E_RNA) where: Base-Base interactions energy: -307.099 where: short stacking energy: -101.845 Base-Backbone interact. energy: 0.407 local terms energy: -116.114910 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 2.333 (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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -387.588826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.588826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.826426 (E_RNA) where: Base-Base interactions energy: -292.997 where: short stacking energy: -99.511 Base-Backbone interact. energy: 4.062 local terms energy: -106.891473 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -21.136 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: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -602.103702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.103702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.168536 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -157.703 Base-Backbone interact. energy: -0.001 local terms energy: -164.715100 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -568.127086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.127086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732521 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.112 local terms energy: -158.225081 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -583.505840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.505840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656388 (E_RNA) where: Base-Base interactions energy: -425.611 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.002 local terms energy: -158.042815 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -555.027823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.027823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.625220 (E_RNA) where: Base-Base interactions energy: -411.082 where: short stacking energy: -151.055 Base-Backbone interact. energy: 0.351 local terms energy: -145.483939 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -532.795170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.411417 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -143.897 Base-Backbone interact. energy: 0.454 local terms energy: -148.141420 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -519.875432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.875432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338741 (E_RNA) where: Base-Base interactions energy: -384.293 where: short stacking energy: -143.135 Base-Backbone interact. energy: 3.658 local terms energy: -143.703986 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -506.838573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.838573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524825 (E_RNA) where: Base-Base interactions energy: -376.886 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.811 local terms energy: -130.828270 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -423.557471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.557471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.688278 (E_RNA) where: Base-Base interactions energy: -323.322 where: short stacking energy: -106.892 Base-Backbone interact. energy: 8.136 local terms energy: -111.502450 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 3.131 (S_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: -407.177574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.177574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.994749 (E_RNA) where: Base-Base interactions energy: -314.585 where: short stacking energy: -109.728 Base-Backbone interact. energy: -1.153 local terms energy: -101.256109 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -5.195 tors. eta vs tors. theta energy: -26.489 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: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -393.712205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.712205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.824515 (E_RNA) where: Base-Base interactions energy: -290.862 where: short stacking energy: -106.332 Base-Backbone interact. energy: 0.040 local terms energy: -110.002638 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 7.112 (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: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -597.131499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.448526 (E_RNA) where: Base-Base interactions energy: -431.597 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.004 local terms energy: -165.847335 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -588.426180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551094 (E_RNA) where: Base-Base interactions energy: -429.503 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.000 local terms energy: -159.047551 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -565.956581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253957 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.360 local terms energy: -153.218329 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -550.422394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.052715 (E_RNA) where: Base-Base interactions energy: -400.895 where: short stacking energy: -142.175 Base-Backbone interact. energy: -1.709 local terms energy: -148.448905 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -549.823469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.388135 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -142.121 Base-Backbone interact. energy: 1.180 local terms energy: -152.430268 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -42.529 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -515.710090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.710090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.509178 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -128.635 Base-Backbone interact. energy: 1.677 local terms energy: -145.910701 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -522.341438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.341438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.939646 (E_RNA) where: Base-Base interactions energy: -395.894 where: short stacking energy: -144.422 Base-Backbone interact. energy: -0.257 local terms energy: -126.789546 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -402.013716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.013716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.239008 (E_RNA) where: Base-Base interactions energy: -302.909 where: short stacking energy: -111.084 Base-Backbone interact. energy: 0.585 local terms energy: -115.443529 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 13.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.529 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -413.169556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.169556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.453964 (E_RNA) where: Base-Base interactions energy: -311.924 where: short stacking energy: -106.927 Base-Backbone interact. energy: 3.818 local terms energy: -109.347682 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -27.629 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -408.556746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.556746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.552768 (E_RNA) where: Base-Base interactions energy: -310.160 where: short stacking energy: -104.848 Base-Backbone interact. energy: -0.871 local terms energy: -102.521388 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 4.996 (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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -604.002305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.082558 (E_RNA) where: Base-Base interactions energy: -439.016 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.156 local terms energy: -164.910123 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -591.817155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923394 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.296 local terms energy: -157.124259 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -548.654117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.785695 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -147.240 Base-Backbone interact. energy: 1.011 local terms energy: -144.339901 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -535.478661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.849468 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -143.461 Base-Backbone interact. energy: -1.029 local terms energy: -139.710593 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -518.630707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158456 (E_RNA) where: Base-Base interactions energy: -393.876 where: short stacking energy: -135.590 Base-Backbone interact. energy: 2.180 local terms energy: -127.461591 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -537.896262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.184661 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -140.781 Base-Backbone interact. energy: -1.357 local terms energy: -140.469873 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -530.639748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.639748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.846632 (E_RNA) where: Base-Base interactions energy: -393.128 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.442 local terms energy: -137.276869 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -430.768079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.768079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.619166 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -112.905 Base-Backbone interact. energy: -1.377 local terms energy: -124.678543 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -408.221102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.221102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.442226 (E_RNA) where: Base-Base interactions energy: -309.870 where: short stacking energy: -110.680 Base-Backbone interact. energy: 2.361 local terms energy: -105.933752 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 5.221 (S_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: -402.600829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.600829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.827087 (E_RNA) where: Base-Base interactions energy: -287.137 where: short stacking energy: -102.933 Base-Backbone interact. energy: -0.097 local terms energy: -124.593685 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -29.330 Dist. restrs. and SS energy: 9.226 (S_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: 153 Temperature: 0.900000 Total energy: -599.925482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.172161 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.000 local terms energy: -168.186126 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -588.868157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.868157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.220324 (E_RNA) where: Base-Base interactions energy: -433.430 where: short stacking energy: -165.104 Base-Backbone interact. energy: -0.348 local terms energy: -155.442442 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -550.696115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.857417 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.509 local terms energy: -147.419280 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -524.587291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.254797 (E_RNA) where: Base-Base interactions energy: -381.808 where: short stacking energy: -142.861 Base-Backbone interact. energy: 2.558 local terms energy: -151.004824 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 5.668 (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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -538.741607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.741607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.787482 (E_RNA) where: Base-Base interactions energy: -392.741 where: short stacking energy: -139.429 Base-Backbone interact. energy: -0.697 local terms energy: -149.349383 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -540.307169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494184 (E_RNA) where: Base-Base interactions energy: -405.860 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.496 local terms energy: -135.138472 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -533.940630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.940630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407881 (E_RNA) where: Base-Base interactions energy: -405.446 where: short stacking energy: -147.869 Base-Backbone interact. energy: -0.928 local terms energy: -128.504517 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -439.444140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.444140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.175339 (E_RNA) where: Base-Base interactions energy: -338.801 where: short stacking energy: -118.018 Base-Backbone interact. energy: -0.811 local terms energy: -103.563372 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 3.731 (S_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: -395.880693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.880693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.155285 (E_RNA) where: Base-Base interactions energy: -287.694 where: short stacking energy: -99.895 Base-Backbone interact. energy: 1.313 local terms energy: -115.774700 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 6.275 (S_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: 153 Temperature: 1.350000 Total energy: -384.200553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078803 (E_RNA) where: Base-Base interactions energy: -289.924 where: short stacking energy: -104.108 Base-Backbone interact. energy: 0.512 local terms energy: -103.893008 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 8.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -604.643302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.643302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.715133 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.001 local terms energy: -164.492594 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -592.657470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.657470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.850649 (E_RNA) where: Base-Base interactions energy: -433.569 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.036 local terms energy: -159.246088 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -552.713352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.713352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139042 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -139.793 Base-Backbone interact. energy: 0.096 local terms energy: -143.996592 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -522.753909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.753909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881213 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -138.831 Base-Backbone interact. energy: -0.117 local terms energy: -133.609223 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -550.719357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.719357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.220238 (E_RNA) where: Base-Base interactions energy: -406.873 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.576 local terms energy: -143.770887 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -525.989330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.989330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.683921 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.639 local terms energy: -144.732233 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 6.695 (S_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: 154 Temperature: 1.200000 Total energy: -525.348760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696617 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -133.820 Base-Backbone interact. energy: -1.138 local terms energy: -135.909516 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -445.055123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.055123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.520833 (E_RNA) where: Base-Base interactions energy: -335.023 where: short stacking energy: -113.418 Base-Backbone interact. energy: -0.615 local terms energy: -113.882781 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 4.466 (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: 4 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -408.172721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.172721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.381041 (E_RNA) where: Base-Base interactions energy: -309.994 where: short stacking energy: -124.191 Base-Backbone interact. energy: 6.442 local terms energy: -116.859190 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -426.399534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.399534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.721345 (E_RNA) where: Base-Base interactions energy: -318.614 where: short stacking energy: -114.764 Base-Backbone interact. energy: 2.913 local terms energy: -115.020817 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -599.225258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.644554 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.124 local terms energy: -167.311734 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -594.601119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.601119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.726357 (E_RNA) where: Base-Base interactions energy: -431.879 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.046 local terms energy: -162.800849 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -555.131748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.131748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.082395 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -145.755 Base-Backbone interact. energy: 1.978 local terms energy: -146.328554 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -554.989161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.035803 (E_RNA) where: Base-Base interactions energy: -410.474 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.331 local terms energy: -145.231377 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -516.005146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.005146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595636 (E_RNA) where: Base-Base interactions energy: -380.181 where: short stacking energy: -141.447 Base-Backbone interact. energy: -0.128 local terms energy: -139.285950 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 3.590 (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: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -538.860593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.860593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.774833 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -138.289 Base-Backbone interact. energy: 0.189 local terms energy: -148.662414 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -523.315479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.315479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.626026 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.627 local terms energy: -124.692791 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -408.315975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.315975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.138899 (E_RNA) where: Base-Base interactions energy: -296.375 where: short stacking energy: -98.209 Base-Backbone interact. energy: 1.304 local terms energy: -123.067426 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 9.823 (S_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: 155 Temperature: 1.300000 Total energy: -433.605216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.605216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.905007 (E_RNA) where: Base-Base interactions energy: -329.036 where: short stacking energy: -119.393 Base-Backbone interact. energy: 2.990 local terms energy: -112.859092 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 5.300 (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: 155 Temperature: 1.350000 Total energy: -432.999523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.999523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.256338 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -115.283 Base-Backbone interact. energy: 0.144 local terms energy: -115.590749 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -607.887996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.887996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.060228 (E_RNA) where: Base-Base interactions energy: -440.623 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.001 local terms energy: -167.436967 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -52.247 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -591.461550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.461550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.699573 (E_RNA) where: Base-Base interactions energy: -434.332 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.246 local terms energy: -157.121479 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -564.725264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.725264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.458933 (E_RNA) where: Base-Base interactions energy: -412.847 where: short stacking energy: -146.762 Base-Backbone interact. energy: -0.065 local terms energy: -152.546340 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -541.161443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.161443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.178527 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -148.124 Base-Backbone interact. energy: 0.153 local terms energy: -135.937236 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -41.048 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -533.253459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.253459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247300 (E_RNA) where: Base-Base interactions energy: -390.838 where: short stacking energy: -146.430 Base-Backbone interact. energy: 0.202 local terms energy: -145.611560 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 2.994 (S_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: 156 Temperature: 1.150000 Total energy: -518.276915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.276915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.782782 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -139.142 Base-Backbone interact. energy: -0.121 local terms energy: -134.097511 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -528.738625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.738625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.082714 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -148.155 Base-Backbone interact. energy: 2.961 local terms energy: -118.645978 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -391.426332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.426332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.806514 (E_RNA) where: Base-Base interactions energy: -290.091 where: short stacking energy: -95.091 Base-Backbone interact. energy: 1.865 local terms energy: -111.580620 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 8.380 (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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -419.128084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.128084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.924976 (E_RNA) where: Base-Base interactions energy: -314.708 where: short stacking energy: -100.851 Base-Backbone interact. energy: 2.259 local terms energy: -109.475787 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -428.451803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.451803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.504353 (E_RNA) where: Base-Base interactions energy: -325.263 where: short stacking energy: -110.135 Base-Backbone interact. energy: 0.976 local terms energy: -112.218093 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 8.053 (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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -601.020495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.020495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.764528 (E_RNA) where: Base-Base interactions energy: -433.155 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.004 local terms energy: -168.606087 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -593.267611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.267611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398280 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.600 local terms energy: -161.404354 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -567.447729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120981 (E_RNA) where: Base-Base interactions energy: -414.129 where: short stacking energy: -156.806 Base-Backbone interact. energy: 1.184 local terms energy: -155.176184 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -546.140775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.140775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.704130 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -142.958 Base-Backbone interact. energy: 0.282 local terms energy: -144.014158 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -548.604672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.604672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.021693 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.166 local terms energy: -133.472405 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -538.264123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.701896 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -143.020 Base-Backbone interact. energy: 5.103 local terms energy: -139.241859 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.901 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -514.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798357 (E_RNA) where: Base-Base interactions energy: -388.040 where: short stacking energy: -141.534 Base-Backbone interact. energy: 3.793 local terms energy: -135.831667 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -39.994 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -427.731785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.731785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.895166 (E_RNA) where: Base-Base interactions energy: -330.423 where: short stacking energy: -114.069 Base-Backbone interact. energy: 1.918 local terms energy: -101.611990 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -23.971 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -387.977195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.977195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.645785 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -104.054 Base-Backbone interact. energy: 1.453 local terms energy: -120.373353 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -23.690 Dist. restrs. and SS energy: 16.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -440.856261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.856261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.442185 (E_RNA) where: Base-Base interactions energy: -332.774 where: short stacking energy: -115.439 Base-Backbone interact. energy: 0.660 local terms energy: -111.328386 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 2.586 (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: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -606.774164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.774164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.954099 (E_RNA) where: Base-Base interactions energy: -440.889 where: short stacking energy: -166.080 Base-Backbone interact. energy: -0.001 local terms energy: -166.063768 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -588.652487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.652487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850424 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -152.590 Base-Backbone interact. energy: -0.067 local terms energy: -163.158602 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -567.386521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.386521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058019 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -144.580 Base-Backbone interact. energy: -0.009 local terms energy: -151.504786 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -40.198 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -527.105583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.105583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506532 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -143.952 Base-Backbone interact. energy: 0.469 local terms energy: -118.967728 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -523.607932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.607932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.846127 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -138.800 Base-Backbone interact. energy: -0.804 local terms energy: -136.472934 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -535.493441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.493441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016371 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -140.406 Base-Backbone interact. energy: -1.173 local terms energy: -145.954921 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -515.692014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.692014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.634163 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -145.836 Base-Backbone interact. energy: 0.476 local terms energy: -130.746570 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 2.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -441.664257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.664257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.864867 (E_RNA) where: Base-Base interactions energy: -320.957 where: short stacking energy: -108.200 Base-Backbone interact. energy: -1.434 local terms energy: -125.474640 where: bonds (distance) C4'-P energy: -28.932 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 6.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -445.632644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.632644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.342914 (E_RNA) where: Base-Base interactions energy: -337.908 where: short stacking energy: -114.277 Base-Backbone interact. energy: 5.850 local terms energy: -114.284798 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -386.794993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.794993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.917256 (E_RNA) where: Base-Base interactions energy: -292.432 where: short stacking energy: -90.715 Base-Backbone interact. energy: -0.025 local terms energy: -98.461057 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.251939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.251939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456382 (E_RNA) where: Base-Base interactions energy: -440.328 where: short stacking energy: -171.466 Base-Backbone interact. energy: -0.000 local terms energy: -165.127825 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.724 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -600.094372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.094372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.240307 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.003 local terms energy: -168.650453 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -566.251725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.251725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656274 (E_RNA) where: Base-Base interactions energy: -416.660 where: short stacking energy: -151.874 Base-Backbone interact. energy: 0.384 local terms energy: -150.380142 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -536.778888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.778888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.402940 (E_RNA) where: Base-Base interactions energy: -394.569 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.644 local terms energy: -142.189673 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -530.216510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.216510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.399260 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -146.953 Base-Backbone interact. energy: 0.900 local terms energy: -132.620042 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 2.183 (S_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: 159 Temperature: 1.150000 Total energy: -520.944589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.944589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464407 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -136.055 Base-Backbone interact. energy: -0.743 local terms energy: -135.583944 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -512.258322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.258322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.194949 (E_RNA) where: Base-Base interactions energy: -384.824 where: short stacking energy: -141.582 Base-Backbone interact. energy: 1.813 local terms energy: -130.183318 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 0.937 (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: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -456.467553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.467553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.887004 (E_RNA) where: Base-Base interactions energy: -345.874 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.361 local terms energy: -115.651699 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -422.027377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.027377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.965055 (E_RNA) where: Base-Base interactions energy: -320.826 where: short stacking energy: -104.283 Base-Backbone interact. energy: 3.761 local terms energy: -109.900111 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -26.300 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: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -378.352785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.352785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.466601 (E_RNA) where: Base-Base interactions energy: -278.584 where: short stacking energy: -96.969 Base-Backbone interact. energy: 0.074 local terms energy: -110.956501 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -604.320221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.320221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759159 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.006 local terms energy: -173.779625 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -590.510349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704648 (E_RNA) where: Base-Base interactions energy: -426.996 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.270 local terms energy: -163.438544 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -564.322452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573933 (E_RNA) where: Base-Base interactions energy: -415.301 where: short stacking energy: -145.181 Base-Backbone interact. energy: -3.479 local terms energy: -145.793418 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -542.295580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.295580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839060 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -148.021 Base-Backbone interact. energy: 1.811 local terms energy: -139.897195 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -531.594456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.594456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.520637 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -147.899 Base-Backbone interact. energy: 3.474 local terms energy: -134.352962 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -43.716 Dist. restrs. and SS energy: 0.926 (S_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: 160 Temperature: 1.150000 Total energy: -522.155063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.155063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.806687 (E_RNA) where: Base-Base interactions energy: -379.630 where: short stacking energy: -134.541 Base-Backbone interact. energy: 0.608 local terms energy: -143.784109 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -456.501659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.501659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.883714 (E_RNA) where: Base-Base interactions energy: -338.023 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.607 local terms energy: -122.254135 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -504.737774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.737774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.838156 (E_RNA) where: Base-Base interactions energy: -367.762 where: short stacking energy: -133.450 Base-Backbone interact. energy: 0.025 local terms energy: -140.100798 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 3.100 (S_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: 160 Temperature: 1.300000 Total energy: -419.661288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.661288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.337767 (E_RNA) where: Base-Base interactions energy: -314.415 where: short stacking energy: -113.982 Base-Backbone interact. energy: 1.571 local terms energy: -112.080755 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -392.555106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.555106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.102526 (E_RNA) where: Base-Base interactions energy: -290.011 where: short stacking energy: -103.341 Base-Backbone interact. energy: 0.016 local terms energy: -115.734191 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 12.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -609.154299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.154299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.525834 (E_RNA) where: Base-Base interactions energy: -438.737 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.002 local terms energy: -170.786719 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -37.067 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -592.728981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.728981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165700 (E_RNA) where: Base-Base interactions energy: -437.771 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.001 local terms energy: -155.393802 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -572.424604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.827610 (E_RNA) where: Base-Base interactions energy: -430.257 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.375 local terms energy: -142.195560 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -540.625959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.422689 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.580 local terms energy: -133.390214 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -532.170802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.170802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.951388 (E_RNA) where: Base-Base interactions energy: -386.681 where: short stacking energy: -140.714 Base-Backbone interact. energy: -0.317 local terms energy: -149.953232 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -516.119576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.119576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.742927 (E_RNA) where: Base-Base interactions energy: -376.849 where: short stacking energy: -137.509 Base-Backbone interact. energy: -1.435 local terms energy: -138.458833 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -453.857039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.857039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.914369 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -125.934 Base-Backbone interact. energy: -0.308 local terms energy: -118.361618 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -518.496081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.496081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.696256 (E_RNA) where: Base-Base interactions energy: -376.150 where: short stacking energy: -131.073 Base-Backbone interact. energy: 0.416 local terms energy: -143.962272 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.200 (S_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: 161 Temperature: 1.300000 Total energy: -418.808941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.808941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.435355 (E_RNA) where: Base-Base interactions energy: -305.250 where: short stacking energy: -106.408 Base-Backbone interact. energy: 1.363 local terms energy: -117.548557 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -30.142 Dist. restrs. and SS energy: 2.626 (S_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: 161 Temperature: 1.350000 Total energy: -387.706059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.706059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.048761 (E_RNA) where: Base-Base interactions energy: -300.954 where: short stacking energy: -107.879 Base-Backbone interact. energy: -0.504 local terms energy: -96.931314 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 10.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -602.644718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.644718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820863 (E_RNA) where: Base-Base interactions energy: -435.096 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.004 local terms energy: -167.721366 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -594.463614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.463614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.749691 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -168.213 Base-Backbone interact. energy: -0.003 local terms energy: -156.315406 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -570.233497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.233497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.796109 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -158.895 Base-Backbone interact. energy: 0.030 local terms energy: -145.344114 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -544.271561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.271561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.803415 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -142.903 Base-Backbone interact. energy: 1.094 local terms energy: -141.433695 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -528.123015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.123015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449979 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -130.632 Base-Backbone interact. energy: -0.300 local terms energy: -151.341620 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 2.327 (S_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: 162 Temperature: 1.150000 Total energy: -501.959555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.959555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.039873 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.376 local terms energy: -127.555682 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -532.191422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.000151 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.814 local terms energy: -142.266664 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -442.688165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.688165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.890916 (E_RNA) where: Base-Base interactions energy: -324.069 where: short stacking energy: -114.073 Base-Backbone interact. energy: 0.863 local terms energy: -122.684126 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 3.203 (S_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: -400.544264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.544264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.247135 (E_RNA) where: Base-Base interactions energy: -298.485 where: short stacking energy: -104.195 Base-Backbone interact. energy: 0.759 local terms energy: -111.776785 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -26.734 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -399.961475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.961475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.382946 (E_RNA) where: Base-Base interactions energy: -287.075 where: short stacking energy: -96.757 Base-Backbone interact. energy: 2.186 local terms energy: -120.493239 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -597.999042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.999042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.137936 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.041 local terms energy: -165.925549 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -588.925897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.038723 (E_RNA) where: Base-Base interactions energy: -433.603 where: short stacking energy: -166.781 Base-Backbone interact. energy: -0.122 local terms energy: -155.313082 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -561.642576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.642576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.909598 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -144.164 Base-Backbone interact. energy: -1.121 local terms energy: -147.242112 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -39.587 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -548.311008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.404374 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.648 local terms energy: -151.705129 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 1.093 (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: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -532.957114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.908728 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -141.048 Base-Backbone interact. energy: -1.486 local terms energy: -150.291305 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -39.426 Dist. restrs. and SS energy: 1.952 (S_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: 163 Temperature: 1.150000 Total energy: -523.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.191229 (E_RNA) where: Base-Base interactions energy: -395.753 where: short stacking energy: -143.311 Base-Backbone interact. energy: 0.555 local terms energy: -129.993169 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -40.504 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -517.556290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.556290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.378264 (E_RNA) where: Base-Base interactions energy: -381.736 where: short stacking energy: -135.602 Base-Backbone interact. energy: 1.117 local terms energy: -138.759388 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -440.769061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.769061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.529666 (E_RNA) where: Base-Base interactions energy: -333.273 where: short stacking energy: -113.279 Base-Backbone interact. energy: 1.764 local terms energy: -114.020877 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -404.220566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.220566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.701353 (E_RNA) where: Base-Base interactions energy: -301.278 where: short stacking energy: -112.770 Base-Backbone interact. energy: 1.397 local terms energy: -111.947663 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -400.865074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.865074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.043558 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -104.784 Base-Backbone interact. energy: 3.056 local terms energy: -105.215789 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 5.178 (S_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: 164 Temperature: 0.900000 Total energy: -607.984681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.221391 (E_RNA) where: Base-Base interactions energy: -444.804 where: short stacking energy: -167.399 Base-Backbone interact. energy: -0.001 local terms energy: -163.415930 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -53.262 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -606.822878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.822878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.922888 (E_RNA) where: Base-Base interactions energy: -435.850 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.000 local terms energy: -171.072614 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -547.581958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.581958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704230 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -150.051 Base-Backbone interact. energy: 0.093 local terms energy: -138.071036 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -547.542683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.542683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.211378 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -142.604 Base-Backbone interact. energy: -0.481 local terms energy: -137.058987 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -43.193 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -533.617947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.617947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.283264 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -147.503 Base-Backbone interact. energy: 2.713 local terms energy: -141.512084 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -537.431476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.431476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.974150 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -144.937 Base-Backbone interact. energy: -1.450 local terms energy: -132.058290 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -520.355955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.355955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972009 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -136.284 Base-Backbone interact. energy: 1.522 local terms energy: -128.973271 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -479.928651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.928651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.524001 (E_RNA) where: Base-Base interactions energy: -359.088 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.294 local terms energy: -122.141304 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 1.595 (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: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -397.969336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.969336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.333570 (E_RNA) where: Base-Base interactions energy: -298.390 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.640 local terms energy: -106.323041 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -371.513812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.513812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.233807 (E_RNA) where: Base-Base interactions energy: -286.978 where: short stacking energy: -98.331 Base-Backbone interact. energy: 5.890 local terms energy: -97.617620 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -596.879006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042784 (E_RNA) where: Base-Base interactions energy: -437.067 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -159.974410 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.432 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -596.065322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.065322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.236969 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -164.833 Base-Backbone interact. energy: -0.010 local terms energy: -159.679112 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -554.790411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.790411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316235 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.119 local terms energy: -139.539965 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -548.549271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.549271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.441493 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -147.329 Base-Backbone interact. energy: -2.017 local terms energy: -143.202017 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -521.401104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.401104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.518723 (E_RNA) where: Base-Base interactions energy: -395.232 where: short stacking energy: -140.226 Base-Backbone interact. energy: 1.915 local terms energy: -132.201340 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 4.118 (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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -526.331578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.331578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.360947 (E_RNA) where: Base-Base interactions energy: -389.447 where: short stacking energy: -141.376 Base-Backbone interact. energy: 0.732 local terms energy: -139.646481 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -538.877323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.816814 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -146.327 Base-Backbone interact. energy: -0.952 local terms energy: -135.975808 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -454.631094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.529007 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -118.612 Base-Backbone interact. energy: -1.172 local terms energy: -116.327333 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 1.898 (S_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: 165 Temperature: 1.300000 Total energy: -467.239683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.031108 (E_RNA) where: Base-Base interactions energy: -352.995 where: short stacking energy: -126.941 Base-Backbone interact. energy: -0.573 local terms energy: -118.462865 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -33.739 Dist. restrs. and SS energy: 4.791 (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: 165 Temperature: 1.350000 Total energy: -382.237988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.237988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.847699 (E_RNA) where: Base-Base interactions energy: -295.371 where: short stacking energy: -102.925 Base-Backbone interact. energy: 2.318 local terms energy: -95.877620 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -598.459973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.774312 (E_RNA) where: Base-Base interactions energy: -442.012 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.000 local terms energy: -156.762211 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -595.145593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.418710 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -169.778 Base-Backbone interact. energy: -0.239 local terms energy: -162.575014 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -52.352 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -570.464327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.616231 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -146.327 Base-Backbone interact. energy: 0.022 local terms energy: -148.619106 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -549.277783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.277783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614405 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -149.409 Base-Backbone interact. energy: -1.089 local terms energy: -139.262664 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -529.303124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.303124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160146 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -142.579 Base-Backbone interact. energy: 2.248 local terms energy: -132.462188 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -535.127907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.127907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.862279 (E_RNA) where: Base-Base interactions energy: -399.231 where: short stacking energy: -144.088 Base-Backbone interact. energy: -0.964 local terms energy: -138.666959 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -502.116811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.116811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.151925 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -137.097 Base-Backbone interact. energy: -0.840 local terms energy: -120.389722 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -509.505294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366051 (E_RNA) where: Base-Base interactions energy: -384.017 where: short stacking energy: -138.398 Base-Backbone interact. energy: 0.275 local terms energy: -126.623823 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 0.861 (S_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: 166 Temperature: 1.300000 Total energy: -461.276055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.276055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.727645 (E_RNA) where: Base-Base interactions energy: -330.818 where: short stacking energy: -121.832 Base-Backbone interact. energy: 0.572 local terms energy: -134.237839 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -383.668062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.668062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.396713 (E_RNA) where: Base-Base interactions energy: -296.661 where: short stacking energy: -99.422 Base-Backbone interact. energy: 0.320 local terms energy: -93.055532 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 5.729 (S_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: 167 Temperature: 0.900000 Total energy: -606.881316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.881316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998707 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.002 local terms energy: -162.720750 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -587.489911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.489911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869744 (E_RNA) where: Base-Base interactions energy: -427.299 where: short stacking energy: -154.897 Base-Backbone interact. energy: 3.157 local terms energy: -163.727710 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -593.383475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.383475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.530879 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.008 local terms energy: -158.714921 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -548.456251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.456251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.111137 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -144.295 Base-Backbone interact. energy: 1.920 local terms energy: -138.794873 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -548.933354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.933354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.452485 (E_RNA) where: Base-Base interactions energy: -401.032 where: short stacking energy: -139.685 Base-Backbone interact. energy: -0.065 local terms energy: -148.356148 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -527.509674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.509674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232056 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -143.020 Base-Backbone interact. energy: -0.874 local terms energy: -141.354958 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -518.145576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.145576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.593332 (E_RNA) where: Base-Base interactions energy: -389.382 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.612 local terms energy: -131.598865 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 3.448 (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: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -517.058737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.058737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268737 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -137.680 Base-Backbone interact. energy: 0.015 local terms energy: -140.939601 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -481.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.398636 (E_RNA) where: Base-Base interactions energy: -354.503 where: short stacking energy: -117.280 Base-Backbone interact. energy: 1.963 local terms energy: -130.268745 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 0.800 (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: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -367.508222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.508222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.329550 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -94.845 Base-Backbone interact. energy: 2.275 local terms energy: -105.635580 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -25.624 Dist. restrs. and SS energy: 8.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -575.821811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.821811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.217418 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.652 local terms energy: -159.483925 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -593.608650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.608650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140069 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.006 local terms energy: -159.326178 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -52.853 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -590.566903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.786189 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -154.215987 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -558.781433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.781433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447352 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -148.205 Base-Backbone interact. energy: -1.695 local terms energy: -142.349774 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -545.799317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.799317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414936 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -142.905 Base-Backbone interact. energy: 1.744 local terms energy: -142.222740 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -41.676 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -524.473612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.417668 (E_RNA) where: Base-Base interactions energy: -390.799 where: short stacking energy: -133.675 Base-Backbone interact. energy: 1.041 local terms energy: -138.660315 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 3.944 (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: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -515.865471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.865471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.028529 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -139.943 Base-Backbone interact. energy: 0.566 local terms energy: -129.837636 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -507.905889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.905889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.582191 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -135.752 Base-Backbone interact. energy: -0.924 local terms energy: -135.760642 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -479.182248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.182248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.502520 (E_RNA) where: Base-Base interactions energy: -371.758 where: short stacking energy: -131.327 Base-Backbone interact. energy: 3.139 local terms energy: -110.883230 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -388.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609661 (E_RNA) where: Base-Base interactions energy: -290.053 where: short stacking energy: -96.070 Base-Backbone interact. energy: 2.448 local terms energy: -105.075679 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -579.941660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.941660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.406398 (E_RNA) where: Base-Base interactions energy: -427.821 where: short stacking energy: -150.582 Base-Backbone interact. energy: 0.098 local terms energy: -152.683381 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -600.036874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.036874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.297157 (E_RNA) where: Base-Base interactions energy: -434.864 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.001 local terms energy: -165.431634 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -585.537807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.537807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789593 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.001 local terms energy: -162.663945 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -559.754459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.754459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.668322 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -144.399 Base-Backbone interact. energy: 0.494 local terms energy: -154.012027 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.914 (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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -533.675662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.675662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.140424 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -145.007 Base-Backbone interact. energy: 0.245 local terms energy: -138.027092 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -530.038845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.038845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.143912 (E_RNA) where: Base-Base interactions energy: -400.939 where: short stacking energy: -150.193 Base-Backbone interact. energy: 2.948 local terms energy: -133.152685 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -522.892769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.892769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.119105 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -141.074 Base-Backbone interact. energy: -0.258 local terms energy: -140.251076 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.388 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: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -482.621175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.621175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.485398 (E_RNA) where: Base-Base interactions energy: -360.818 where: short stacking energy: -129.320 Base-Backbone interact. energy: -0.095 local terms energy: -124.571993 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -479.106335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.692078 (E_RNA) where: Base-Base interactions energy: -353.221 where: short stacking energy: -133.655 Base-Backbone interact. energy: -0.205 local terms energy: -127.266377 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 1.586 (S_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: 169 Temperature: 1.350000 Total energy: -357.710343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.710343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.490040 (E_RNA) where: Base-Base interactions energy: -258.504 where: short stacking energy: -97.111 Base-Backbone interact. energy: 0.064 local terms energy: -115.050863 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -26.294 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: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -595.208915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.208915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.398242 (E_RNA) where: Base-Base interactions energy: -434.515 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.001 local terms energy: -160.882750 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -557.263079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.263079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261570 (E_RNA) where: Base-Base interactions energy: -405.302 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.194 local terms energy: -152.765155 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.998 (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: 170 Temperature: 1.000000 Total energy: -586.227400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.227400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.640674 (E_RNA) where: Base-Base interactions energy: -423.183 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.000 local terms energy: -163.457258 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -548.492861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009000 (E_RNA) where: Base-Base interactions energy: -416.833 where: short stacking energy: -149.832 Base-Backbone interact. energy: 2.168 local terms energy: -134.554221 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -544.474344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.474344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270406 (E_RNA) where: Base-Base interactions energy: -401.187 where: short stacking energy: -145.735 Base-Backbone interact. energy: 0.392 local terms energy: -144.475508 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -531.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.230905 (E_RNA) where: Base-Base interactions energy: -394.927 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.530 local terms energy: -136.773644 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -40.859 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -495.744493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.744493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.323634 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.312 local terms energy: -131.279465 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 1.579 (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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -501.521442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.521442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.267397 (E_RNA) where: Base-Base interactions energy: -371.664 where: short stacking energy: -142.888 Base-Backbone interact. energy: 2.731 local terms energy: -138.334299 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 5.746 (S_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: 170 Temperature: 1.300000 Total energy: -475.318801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.318801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.807122 (E_RNA) where: Base-Base interactions energy: -357.017 where: short stacking energy: -130.588 Base-Backbone interact. energy: 1.513 local terms energy: -122.302462 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -400.887353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.887353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.047659 (E_RNA) where: Base-Base interactions energy: -310.533 where: short stacking energy: -110.322 Base-Backbone interact. energy: -0.558 local terms energy: -103.956004 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -26.049 Dist. restrs. and SS energy: 14.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -604.641083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.731438 (E_RNA) where: Base-Base interactions energy: -434.446 where: short stacking energy: -156.573 Base-Backbone interact. energy: -0.001 local terms energy: -170.284208 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -589.569375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.779518 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.043 local terms energy: -155.561435 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -558.336261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.336261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.206521 (E_RNA) where: Base-Base interactions energy: -419.851 where: short stacking energy: -150.949 Base-Backbone interact. energy: 1.282 local terms energy: -141.637668 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -557.489034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.109402 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.007 local terms energy: -153.268480 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -42.206 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -539.881330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.881330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.247919 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -145.427 Base-Backbone interact. energy: 7.566 local terms energy: -146.711494 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -40.449 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -521.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966637 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.603 local terms energy: -129.159801 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -503.859053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.859053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.694233 (E_RNA) where: Base-Base interactions energy: -371.085 where: short stacking energy: -129.825 Base-Backbone interact. energy: -1.006 local terms energy: -133.602704 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -495.652526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.652526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.041073 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -141.684 Base-Backbone interact. energy: 6.281 local terms energy: -120.155940 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -476.214363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.214363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.674452 (E_RNA) where: Base-Base interactions energy: -361.187 where: short stacking energy: -130.674 Base-Backbone interact. energy: -0.400 local terms energy: -123.087263 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -390.277668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.277668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.538485 (E_RNA) where: Base-Base interactions energy: -307.514 where: short stacking energy: -118.388 Base-Backbone interact. energy: 3.680 local terms energy: -99.704967 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -26.186 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -605.572945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.572945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.717798 (E_RNA) where: Base-Base interactions energy: -438.654 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.042 local terms energy: -167.022405 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -584.312476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.312476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387601 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.001 local terms energy: -155.630160 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.075 (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: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -557.688317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.688317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.199121 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -143.234 Base-Backbone interact. energy: -1.865 local terms energy: -152.181079 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -542.365958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.053753 (E_RNA) where: Base-Base interactions energy: -397.108 where: short stacking energy: -139.751 Base-Backbone interact. energy: 2.493 local terms energy: -148.952208 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -545.046990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.046990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.013432 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -147.599 Base-Backbone interact. energy: -1.036 local terms energy: -148.173819 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: 1.966 (S_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: 172 Temperature: 1.150000 Total energy: -519.452400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.452400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.567071 (E_RNA) where: Base-Base interactions energy: -389.805 where: short stacking energy: -138.707 Base-Backbone interact. energy: -1.594 local terms energy: -130.167526 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -499.302016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.302016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059361 (E_RNA) where: Base-Base interactions energy: -371.674 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.744 local terms energy: -132.641794 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 5.757 (S_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: -490.007520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.007520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285466 (E_RNA) where: Base-Base interactions energy: -361.963 where: short stacking energy: -128.167 Base-Backbone interact. energy: 0.936 local terms energy: -134.258222 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 5.278 (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: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -489.600462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.600462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.296087 (E_RNA) where: Base-Base interactions energy: -361.877 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.849 local terms energy: -127.570328 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -355.807200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.807200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.866457 (E_RNA) where: Base-Base interactions energy: -267.210 where: short stacking energy: -107.513 Base-Backbone interact. energy: -1.314 local terms energy: -102.342074 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 15.059 (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: 173 Temperature: 0.900000 Total energy: -606.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.437671 (E_RNA) where: Base-Base interactions energy: -434.744 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.002 local terms energy: -171.691772 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -589.306884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.306884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.450533 (E_RNA) where: Base-Base interactions energy: -434.141 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.006 local terms energy: -155.304308 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -557.829086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.829086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.019936 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -152.391 Base-Backbone interact. energy: -1.475 local terms energy: -144.398900 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -557.174337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.174337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.470598 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.959 local terms energy: -134.602780 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -540.185594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.185594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960509 (E_RNA) where: Base-Base interactions energy: -394.665 where: short stacking energy: -139.178 Base-Backbone interact. energy: 1.561 local terms energy: -148.696462 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -515.312782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431918 (E_RNA) where: Base-Base interactions energy: -376.461 where: short stacking energy: -135.707 Base-Backbone interact. energy: -0.047 local terms energy: -144.923430 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -513.292691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.292691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.355738 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -146.797 Base-Backbone interact. energy: 0.603 local terms energy: -116.548025 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.367591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.367591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.281135 (E_RNA) where: Base-Base interactions energy: -365.353 where: short stacking energy: -125.128 Base-Backbone interact. energy: -0.126 local terms energy: -136.801992 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -496.452022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.452022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.469222 (E_RNA) where: Base-Base interactions energy: -376.141 where: short stacking energy: -141.623 Base-Backbone interact. energy: 4.438 local terms energy: -126.766366 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 2.017 (S_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: 173 Temperature: 1.350000 Total energy: -346.215156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.215156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.267235 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -90.891 Base-Backbone interact. energy: -0.655 local terms energy: -105.421658 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 17.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -600.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314974 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.294 local terms energy: -162.570505 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -597.019558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.019558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382614 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.000 local terms energy: -166.012581 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -568.915654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.915654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577289 (E_RNA) where: Base-Base interactions energy: -423.913 where: short stacking energy: -159.861 Base-Backbone interact. energy: 0.329 local terms energy: -145.993073 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -565.506737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.506737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.818668 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -150.987 Base-Backbone interact. energy: -0.448 local terms energy: -150.702142 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -545.362645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.362645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856105 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -146.283 Base-Backbone interact. energy: 3.070 local terms energy: -144.973843 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -527.858764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.858764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002992 (E_RNA) where: Base-Base interactions energy: -391.647 where: short stacking energy: -142.474 Base-Backbone interact. energy: 2.137 local terms energy: -138.492547 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -526.064625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.064625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.977237 (E_RNA) where: Base-Base interactions energy: -387.887 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.789 local terms energy: -141.301044 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 3.913 (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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -513.381750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.381750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298777 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -141.024 Base-Backbone interact. energy: 5.147 local terms energy: -137.496583 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 1.917 (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: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -499.053638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.053638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.818381 (E_RNA) where: Base-Base interactions energy: -369.914 where: short stacking energy: -135.980 Base-Backbone interact. energy: -0.124 local terms energy: -129.780334 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -361.028127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.028127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.317730 (E_RNA) where: Base-Base interactions energy: -284.127 where: short stacking energy: -100.536 Base-Backbone interact. energy: 7.367 local terms energy: -97.557429 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 13.290 (S_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: 175 Temperature: 0.900000 Total energy: -596.960533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.960533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385043 (E_RNA) where: Base-Base interactions energy: -431.923 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.000 local terms energy: -165.461751 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -598.989998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.126244 (E_RNA) where: Base-Base interactions energy: -444.966 where: short stacking energy: -170.148 Base-Backbone interact. energy: -0.001 local terms energy: -154.159487 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -561.753665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.753665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.989388 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -152.337 Base-Backbone interact. energy: 1.211 local terms energy: -145.566661 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -546.908478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.908478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.179239 (E_RNA) where: Base-Base interactions energy: -408.151 where: short stacking energy: -144.583 Base-Backbone interact. energy: 4.231 local terms energy: -144.513351 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -542.111400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.111400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782608 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -146.769 Base-Backbone interact. energy: 1.371 local terms energy: -150.008571 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -517.068848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.068848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.887195 (E_RNA) where: Base-Base interactions energy: -385.728 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.014 local terms energy: -132.145072 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 0.818 (S_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: 175 Temperature: 1.200000 Total energy: -531.141947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.141947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.023978 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -136.046 Base-Backbone interact. energy: -0.717 local terms energy: -136.790856 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -509.590430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.590430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.032214 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.653 local terms energy: -124.603270 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -39.807 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -471.992383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.992383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.965235 (E_RNA) where: Base-Base interactions energy: -360.411 where: short stacking energy: -121.951 Base-Backbone interact. energy: 0.664 local terms energy: -116.218257 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -372.935370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.935370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.334092 (E_RNA) where: Base-Base interactions energy: -284.227 where: short stacking energy: -100.410 Base-Backbone interact. energy: 0.261 local terms energy: -99.367846 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 10.399 (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: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -609.819321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.081991 (E_RNA) where: Base-Base interactions energy: -443.023 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -167.058187 where: bonds (distance) C4'-P energy: -29.561 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.767 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -600.745491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.745491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.254714 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.000 local terms energy: -171.582619 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -550.678809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.678809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.367472 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.764 local terms energy: -154.766829 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -554.988860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.727738 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.914 local terms energy: -136.198034 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -521.117783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.117783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.369410 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.051 local terms energy: -142.702166 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -532.910594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557647 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -139.518 Base-Backbone interact. energy: -2.126 local terms energy: -133.091039 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -536.849771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.849771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.781586 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -144.181 Base-Backbone interact. energy: -1.909 local terms energy: -134.239730 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -506.848053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.876482 (E_RNA) where: Base-Base interactions energy: -374.253 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.627 local terms energy: -132.996456 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -485.905091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.905091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.929214 (E_RNA) where: Base-Base interactions energy: -363.095 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.636 local terms energy: -124.197316 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 2.024 (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: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -396.042648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.042648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.665034 (E_RNA) where: Base-Base interactions energy: -296.314 where: short stacking energy: -110.379 Base-Backbone interact. energy: -1.411 local terms energy: -110.940940 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -29.342 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -606.574322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.574322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.746150 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.052 local terms energy: -170.942785 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -591.097215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.516892 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -166.542 Base-Backbone interact. energy: 0.057 local terms energy: -163.106191 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -569.010585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.010585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367282 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.491 local terms energy: -144.152452 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -545.026653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.026653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207471 (E_RNA) where: Base-Base interactions energy: -401.392 where: short stacking energy: -146.902 Base-Backbone interact. energy: 1.309 local terms energy: -146.123805 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -532.572006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.131217 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -143.644 Base-Backbone interact. energy: 1.215 local terms energy: -150.138405 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -530.560437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.560437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892879 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -141.099 Base-Backbone interact. energy: -0.699 local terms energy: -138.156270 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -534.335319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.335319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.070384 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -146.510 Base-Backbone interact. energy: 0.815 local terms energy: -137.946478 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -498.075389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.075389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300565 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -132.472 Base-Backbone interact. energy: -1.029 local terms energy: -129.995679 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -496.568472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.568472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.599174 (E_RNA) where: Base-Base interactions energy: -374.810 where: short stacking energy: -132.540 Base-Backbone interact. energy: 0.186 local terms energy: -124.975403 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 3.031 (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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -371.492491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.492491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.683298 (E_RNA) where: Base-Base interactions energy: -270.005 where: short stacking energy: -100.905 Base-Backbone interact. energy: -0.391 local terms energy: -113.286972 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 12.191 (S_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: 178 Temperature: 0.900000 Total energy: -599.815867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.815867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.906760 (E_RNA) where: Base-Base interactions energy: -438.095 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.045 local terms energy: -161.766934 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -589.561668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.808293 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.123 local terms energy: -153.789233 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -566.528054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.528054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.371208 (E_RNA) where: Base-Base interactions energy: -424.249 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.757 local terms energy: -142.365315 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -547.419441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.419441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322969 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -145.264 Base-Backbone interact. energy: -1.359 local terms energy: -144.986375 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -544.196271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.196271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.821669 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -150.808 Base-Backbone interact. energy: 2.997 local terms energy: -139.063623 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 1.625 (S_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: 178 Temperature: 1.150000 Total energy: -531.160074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.160074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847228 (E_RNA) where: Base-Base interactions energy: -390.075 where: short stacking energy: -141.042 Base-Backbone interact. energy: 1.171 local terms energy: -147.943523 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -510.116370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.116370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.205622 (E_RNA) where: Base-Base interactions energy: -383.467 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.218 local terms energy: -127.520896 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 1.089 (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: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -499.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178897 (E_RNA) where: Base-Base interactions energy: -362.956 where: short stacking energy: -134.326 Base-Backbone interact. energy: 4.270 local terms energy: -142.493240 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 1.603 (S_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: 178 Temperature: 1.300000 Total energy: -511.754847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.754847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.693296 (E_RNA) where: Base-Base interactions energy: -382.605 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.392 local terms energy: -129.696557 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -367.612604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.612604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.819602 (E_RNA) where: Base-Base interactions energy: -275.538 where: short stacking energy: -105.663 Base-Backbone interact. energy: 2.886 local terms energy: -110.167572 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 15.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -607.305453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.305453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429776 (E_RNA) where: Base-Base interactions energy: -436.524 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.000 local terms energy: -170.905521 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -37.046 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -592.306802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.876674 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.000 local terms energy: -165.539211 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -564.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.652862 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -146.894 Base-Backbone interact. energy: -1.201 local terms energy: -148.607301 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -554.225168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.225168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.419147 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -148.781 Base-Backbone interact. energy: -0.573 local terms energy: -144.515355 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -544.848425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.848425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763268 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -150.894 Base-Backbone interact. energy: 0.184 local terms energy: -138.674129 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -520.378690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.378690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.985767 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -135.590 Base-Backbone interact. energy: 2.781 local terms energy: -142.293906 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -499.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.766711 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.822 local terms energy: -131.669112 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -41.066 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -523.300312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.300312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444953 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.388 local terms energy: -134.303126 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -473.318297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.318297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.716344 (E_RNA) where: Base-Base interactions energy: -344.032 where: short stacking energy: -127.866 Base-Backbone interact. energy: -1.182 local terms energy: -131.502899 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -362.912328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.912328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.502162 (E_RNA) where: Base-Base interactions energy: -257.687 where: short stacking energy: -95.602 Base-Backbone interact. energy: -2.013 local terms energy: -115.802738 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -25.003 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -608.911063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.911063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.039475 (E_RNA) where: Base-Base interactions energy: -441.854 where: short stacking energy: -167.388 Base-Backbone interact. energy: -0.000 local terms energy: -167.184786 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.300152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.300152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539701 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -166.938 Base-Backbone interact. energy: -0.001 local terms energy: -167.478446 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -564.563931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.464013 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.549 local terms energy: -153.310293 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.900 (S_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: 180 Temperature: 1.050000 Total energy: -555.490813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.490813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867590 (E_RNA) where: Base-Base interactions energy: -410.305 where: short stacking energy: -147.930 Base-Backbone interact. energy: 0.011 local terms energy: -145.572807 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -537.242194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.242194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.461941 (E_RNA) where: Base-Base interactions energy: -403.775 where: short stacking energy: -148.319 Base-Backbone interact. energy: 0.047 local terms energy: -133.734404 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -526.032213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.000383 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -133.106 Base-Backbone interact. energy: 0.911 local terms energy: -140.915103 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -540.050704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.544133 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -140.798 Base-Backbone interact. energy: 0.735 local terms energy: -142.455777 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -489.756833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.756833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.980276 (E_RNA) where: Base-Base interactions energy: -359.229 where: short stacking energy: -130.302 Base-Backbone interact. energy: -0.897 local terms energy: -131.854449 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 2.223 (S_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: -486.863195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.863195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.052387 (E_RNA) where: Base-Base interactions energy: -365.868 where: short stacking energy: -137.416 Base-Backbone interact. energy: 0.899 local terms energy: -125.083390 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -422.389302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.389302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.623499 (E_RNA) where: Base-Base interactions energy: -313.024 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.982 local terms energy: -115.617123 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.686948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.686948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803242 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -161.533 Base-Backbone interact. energy: -0.020 local terms energy: -175.255874 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -594.510462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.510462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.648976 (E_RNA) where: Base-Base interactions energy: -435.075 where: short stacking energy: -165.477 Base-Backbone interact. energy: -0.001 local terms energy: -159.573694 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -552.571900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706473 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -148.089 Base-Backbone interact. energy: -1.178 local terms energy: -146.353588 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 2.135 (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: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -547.771845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.771845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002080 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -154.865 Base-Backbone interact. energy: 4.509 local terms energy: -144.246645 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -42.545 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -547.692118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.692118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.456715 (E_RNA) where: Base-Base interactions energy: -400.942 where: short stacking energy: -144.321 Base-Backbone interact. energy: 0.035 local terms energy: -147.549866 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -42.522 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -536.507562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.507562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.557909 (E_RNA) where: Base-Base interactions energy: -394.853 where: short stacking energy: -140.721 Base-Backbone interact. energy: -1.223 local terms energy: -141.482336 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -519.091481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.493228 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -132.622 Base-Backbone interact. energy: 3.314 local terms energy: -134.418173 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -515.556417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.762860 (E_RNA) where: Base-Base interactions energy: -389.670 where: short stacking energy: -141.207 Base-Backbone interact. energy: -1.200 local terms energy: -125.892315 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -487.422352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.577427 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.498 local terms energy: -114.786603 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -466.501751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.021641 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -119.424 Base-Backbone interact. energy: 2.118 local terms energy: -118.225042 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 2.520 (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: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -595.991479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.991479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.334559 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.002 local terms energy: -158.252809 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -598.390658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.841196 (E_RNA) where: Base-Base interactions energy: -428.581 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.004 local terms energy: -170.256223 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -563.887837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.887837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.786805 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -151.627 Base-Backbone interact. energy: -1.380 local terms energy: -146.413728 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -41.019 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -552.574793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.574793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.348361 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.945 local terms energy: -144.394169 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -549.506713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.506713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.093579 (E_RNA) where: Base-Base interactions energy: -411.645 where: short stacking energy: -154.338 Base-Backbone interact. energy: 4.650 local terms energy: -143.098722 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -527.100069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.100069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.865351 (E_RNA) where: Base-Base interactions energy: -400.409 where: short stacking energy: -143.239 Base-Backbone interact. energy: -0.617 local terms energy: -126.839428 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -529.722646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.722646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.474220 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -146.359 Base-Backbone interact. energy: -1.554 local terms energy: -131.442746 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -508.907093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.907093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.968259 (E_RNA) where: Base-Base interactions energy: -391.792 where: short stacking energy: -139.136 Base-Backbone interact. energy: 0.680 local terms energy: -119.855809 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -473.122868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.122868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010709 (E_RNA) where: Base-Base interactions energy: -346.788 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.177 local terms energy: -132.045381 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -485.849903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.849903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.693952 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -138.547 Base-Backbone interact. energy: 0.548 local terms energy: -117.153077 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 3.844 (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: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -603.045528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.045528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.391821 (E_RNA) where: Base-Base interactions energy: -431.521 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.000 local terms energy: -171.870036 where: bonds (distance) C4'-P energy: -32.341 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -594.869794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.869794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.150563 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.004 local terms energy: -164.824949 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -559.172182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.172182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.857527 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.212 local terms energy: -150.244565 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -42.120 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -555.221569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.221569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.637998 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.372 local terms energy: -140.068513 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -545.734624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.734624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.738756 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -143.730 Base-Backbone interact. energy: -0.163 local terms energy: -145.492178 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -526.211648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.916896 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.784 local terms energy: -148.232799 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -514.353686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.110520 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -136.686 Base-Backbone interact. energy: -1.235 local terms energy: -141.456818 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 5.757 (S_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: 183 Temperature: 1.250000 Total energy: -495.727990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.727990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478949 (E_RNA) where: Base-Base interactions energy: -368.023 where: short stacking energy: -135.647 Base-Backbone interact. energy: -0.610 local terms energy: -127.845491 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -469.958338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.958338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.028401 (E_RNA) where: Base-Base interactions energy: -341.873 where: short stacking energy: -121.380 Base-Backbone interact. energy: 6.304 local terms energy: -139.459656 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -475.386783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.386783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.459638 (E_RNA) where: Base-Base interactions energy: -365.054 where: short stacking energy: -132.649 Base-Backbone interact. energy: -0.816 local terms energy: -114.589774 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -600.586855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.586855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.800543 (E_RNA) where: Base-Base interactions energy: -439.460 where: short stacking energy: -171.134 Base-Backbone interact. energy: -0.042 local terms energy: -161.298889 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -599.722482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.722482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009745 (E_RNA) where: Base-Base interactions energy: -446.825 where: short stacking energy: -168.469 Base-Backbone interact. energy: -0.000 local terms energy: -153.184138 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -552.315770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.315770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264409 (E_RNA) where: Base-Base interactions energy: -412.683 where: short stacking energy: -154.210 Base-Backbone interact. energy: 1.846 local terms energy: -142.427600 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -557.536506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475405 (E_RNA) where: Base-Base interactions energy: -404.320 where: short stacking energy: -147.789 Base-Backbone interact. energy: -1.083 local terms energy: -153.072132 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -529.518331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.752183 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.048 local terms energy: -138.722151 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -531.134194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423670 (E_RNA) where: Base-Base interactions energy: -390.415 where: short stacking energy: -137.689 Base-Backbone interact. energy: -0.875 local terms energy: -141.133589 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -519.013080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.013080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.574731 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -145.977 Base-Backbone interact. energy: 0.636 local terms energy: -130.073747 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -500.545204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.545204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.095815 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -138.849 Base-Backbone interact. energy: 4.181 local terms energy: -140.133610 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -479.011628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.011628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.825816 (E_RNA) where: Base-Base interactions energy: -366.365 where: short stacking energy: -127.993 Base-Backbone interact. energy: -0.060 local terms energy: -116.400782 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 3.814 (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: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -453.371676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.371676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.314165 (E_RNA) where: Base-Base interactions energy: -339.165 where: short stacking energy: -122.064 Base-Backbone interact. energy: 0.204 local terms energy: -117.352779 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -31.694 Dist. restrs. and SS energy: 2.942 (S_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: 185 Temperature: 0.900000 Total energy: -606.666802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.666802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.893895 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.002 local terms energy: -170.419572 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -52.442 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -564.899354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.899354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.310523 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -152.799 Base-Backbone interact. energy: 1.284 local terms energy: -151.390543 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -589.924491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.924491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.226635 (E_RNA) where: Base-Base interactions energy: -434.030 where: short stacking energy: -172.072 Base-Backbone interact. energy: -0.001 local terms energy: -156.196193 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -545.993807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.397151 (E_RNA) where: Base-Base interactions energy: -401.341 where: short stacking energy: -144.254 Base-Backbone interact. energy: -0.644 local terms energy: -145.411735 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -530.418049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.418049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.245326 (E_RNA) where: Base-Base interactions energy: -386.198 where: short stacking energy: -140.180 Base-Backbone interact. energy: -0.011 local terms energy: -148.036450 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: 3.827 (S_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: 185 Temperature: 1.150000 Total energy: -545.012997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.012997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.599722 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -146.668 Base-Backbone interact. energy: 2.026 local terms energy: -140.055594 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -43.015 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -512.501861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.501861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.242284 (E_RNA) where: Base-Base interactions energy: -384.983 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.131 local terms energy: -129.127719 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -500.134955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.134955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.168416 (E_RNA) where: Base-Base interactions energy: -380.823 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.524 local terms energy: -120.821484 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 2.033 (S_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: 185 Temperature: 1.300000 Total energy: -479.189279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.189279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125323 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -132.017 Base-Backbone interact. energy: 0.694 local terms energy: -122.621985 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 2.936 (S_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: 185 Temperature: 1.350000 Total energy: -456.631409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.631409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.384726 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -124.685 Base-Backbone interact. energy: 0.283 local terms energy: -123.265032 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -599.173712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.410134 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.397841 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -562.078513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.078513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.491273 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.236 local terms energy: -148.755304 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -34.669 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -577.325756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.325756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.966901 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -162.629 Base-Backbone interact. energy: -0.001 local terms energy: -154.976687 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -554.220769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.220769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558763 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -153.615 Base-Backbone interact. energy: 7.510 local terms energy: -143.098047 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -536.345355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.345355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308993 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -137.618 Base-Backbone interact. energy: -1.887 local terms energy: -139.155844 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.964 (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: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -514.424005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.424005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.970992 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.291 local terms energy: -130.574106 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -519.040610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.040610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.227810 (E_RNA) where: Base-Base interactions energy: -394.733 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.984 local terms energy: -126.510190 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -491.250916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.250916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.142079 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -127.083 Base-Backbone interact. energy: -0.647 local terms energy: -121.783436 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -471.408537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.408537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.837520 (E_RNA) where: Base-Base interactions energy: -359.776 where: short stacking energy: -126.232 Base-Backbone interact. energy: 0.375 local terms energy: -119.436574 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 7.429 (S_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: 186 Temperature: 1.350000 Total energy: -466.534258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.534258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.603118 (E_RNA) where: Base-Base interactions energy: -340.315 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.210 local terms energy: -130.078182 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -601.998118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.998118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.230174 (E_RNA) where: Base-Base interactions energy: -436.451 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.000 local terms energy: -165.778818 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -595.606121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.914641 (E_RNA) where: Base-Base interactions energy: -435.867 where: short stacking energy: -160.466 Base-Backbone interact. energy: -0.001 local terms energy: -160.046361 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -52.186 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -552.259414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.259414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.535823 (E_RNA) where: Base-Base interactions energy: -407.001 where: short stacking energy: -144.262 Base-Backbone interact. energy: 2.500 local terms energy: -148.034804 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -557.828313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.222377 (E_RNA) where: Base-Base interactions energy: -408.276 where: short stacking energy: -147.488 Base-Backbone interact. energy: -1.048 local terms energy: -148.898117 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -547.332263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.332263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.974207 (E_RNA) where: Base-Base interactions energy: -407.481 where: short stacking energy: -147.802 Base-Backbone interact. energy: 0.898 local terms energy: -141.390604 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -531.580861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.580861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.336401 (E_RNA) where: Base-Base interactions energy: -386.087 where: short stacking energy: -140.975 Base-Backbone interact. energy: 1.347 local terms energy: -147.596896 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 0.756 (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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -498.901251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.901251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292053 (E_RNA) where: Base-Base interactions energy: -378.638 where: short stacking energy: -131.981 Base-Backbone interact. energy: -0.973 local terms energy: -123.680559 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -506.236831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.236831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.399721 (E_RNA) where: Base-Base interactions energy: -387.972 where: short stacking energy: -144.809 Base-Backbone interact. energy: 1.323 local terms energy: -125.750768 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 6.163 (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: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -485.835501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.835501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.336630 (E_RNA) where: Base-Base interactions energy: -356.180 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.482 local terms energy: -132.674108 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -457.871170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.871170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.826061 (E_RNA) where: Base-Base interactions energy: -345.611 where: short stacking energy: -114.458 Base-Backbone interact. energy: 0.849 local terms energy: -116.064286 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -600.755058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.755058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.822569 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.305 local terms energy: -167.267529 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -594.978163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.978163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.362996 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.001 local terms energy: -160.853853 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -564.834038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302434 (E_RNA) where: Base-Base interactions energy: -414.999 where: short stacking energy: -153.335 Base-Backbone interact. energy: 1.429 local terms energy: -151.732564 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -542.478555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.478555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.813917 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -150.500 Base-Backbone interact. energy: 4.002 local terms energy: -132.873749 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -537.127493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.371612 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -142.388 Base-Backbone interact. energy: -1.309 local terms energy: -138.639733 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -534.558780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.558780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.353534 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -143.027 Base-Backbone interact. energy: 0.222 local terms energy: -135.937260 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -503.522392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.087486 (E_RNA) where: Base-Base interactions energy: -383.645 where: short stacking energy: -144.315 Base-Backbone interact. energy: 1.099 local terms energy: -124.541607 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -508.332411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529687 (E_RNA) where: Base-Base interactions energy: -374.259 where: short stacking energy: -141.410 Base-Backbone interact. energy: -0.701 local terms energy: -135.569829 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -476.121521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.121521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.247233 (E_RNA) where: Base-Base interactions energy: -363.796 where: short stacking energy: -128.062 Base-Backbone interact. energy: -0.619 local terms energy: -116.831653 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 5.126 (S_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: 188 Temperature: 1.350000 Total energy: -458.351012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.351012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.490558 (E_RNA) where: Base-Base interactions energy: -351.263 where: short stacking energy: -129.880 Base-Backbone interact. energy: 1.678 local terms energy: -111.905865 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -601.609606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.926772 (E_RNA) where: Base-Base interactions energy: -434.200 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.001 local terms energy: -167.725822 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -582.641213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.641213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108583 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.020 local terms energy: -157.490947 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -561.729707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.729707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.104903 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -148.155 Base-Backbone interact. energy: -1.041 local terms energy: -141.317241 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -539.330680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.330680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.751807 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -147.398 Base-Backbone interact. energy: -1.816 local terms energy: -126.905324 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -544.691309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.691309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.083802 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -150.391 Base-Backbone interact. energy: 0.602 local terms energy: -134.108770 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -544.191900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.191900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165799 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -144.670 Base-Backbone interact. energy: -0.597 local terms energy: -134.441336 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -536.211435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.211435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.800534 (E_RNA) where: Base-Base interactions energy: -394.248 where: short stacking energy: -137.330 Base-Backbone interact. energy: 4.807 local terms energy: -147.359324 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -499.979927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.979927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.183686 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -134.806 Base-Backbone interact. energy: -1.365 local terms energy: -133.005994 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 7.204 (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: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -499.535810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.535810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.151242 (E_RNA) where: Base-Base interactions energy: -368.730 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.279 local terms energy: -132.142531 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -464.944810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.944810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.476344 (E_RNA) where: Base-Base interactions energy: -339.195 where: short stacking energy: -121.564 Base-Backbone interact. energy: -0.612 local terms energy: -127.670175 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -597.211723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.211723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471058 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.003 local terms energy: -163.305408 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -591.452537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.554007 (E_RNA) where: Base-Base interactions energy: -426.479 where: short stacking energy: -160.187 Base-Backbone interact. energy: -0.002 local terms energy: -165.073397 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -565.890267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.890267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846355 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.470 local terms energy: -143.180341 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -40.333 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -550.938852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.938852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.438744 (E_RNA) where: Base-Base interactions energy: -399.207 where: short stacking energy: -141.608 Base-Backbone interact. energy: 1.025 local terms energy: -153.256934 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -532.669849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.669849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596470 (E_RNA) where: Base-Base interactions energy: -401.825 where: short stacking energy: -148.711 Base-Backbone interact. energy: 0.764 local terms energy: -132.535293 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -526.777910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.777910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.230578 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -138.467 Base-Backbone interact. energy: 0.218 local terms energy: -137.232954 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 2.453 (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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -520.196382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.196382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.641704 (E_RNA) where: Base-Base interactions energy: -380.408 where: short stacking energy: -136.864 Base-Backbone interact. energy: -0.426 local terms energy: -139.807901 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -494.841106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.841106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.856401 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -135.881 Base-Backbone interact. energy: 0.042 local terms energy: -120.460199 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 4.015 (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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -493.659608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.659608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.640148 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -140.332 Base-Backbone interact. energy: 0.462 local terms energy: -118.382620 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 1.981 (S_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: 190 Temperature: 1.350000 Total energy: -467.860268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.860268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.186410 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -120.791 Base-Backbone interact. energy: 0.925 local terms energy: -118.063427 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 5.326 (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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -604.240477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.240477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.658539 (E_RNA) where: Base-Base interactions energy: -438.641 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.003 local terms energy: -166.014732 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -589.693862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919110 (E_RNA) where: Base-Base interactions energy: -425.471 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.003 local terms energy: -164.445478 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -568.070924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.070924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.556009 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.449 local terms energy: -153.396414 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -539.840240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.840240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.548152 (E_RNA) where: Base-Base interactions energy: -391.323 where: short stacking energy: -143.872 Base-Backbone interact. energy: -0.327 local terms energy: -148.898995 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -551.719203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.719203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.753849 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.620 local terms energy: -143.750494 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -40.740 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -543.920359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.920359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.363470 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.046 local terms energy: -149.625514 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 3.443 (S_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: 191 Temperature: 1.200000 Total energy: -511.504492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.504492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.881825 (E_RNA) where: Base-Base interactions energy: -378.919 where: short stacking energy: -136.009 Base-Backbone interact. energy: 0.243 local terms energy: -135.205848 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -503.807195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.807195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.524581 (E_RNA) where: Base-Base interactions energy: -369.895 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.543 local terms energy: -134.476439 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -492.803696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.803696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.333071 (E_RNA) where: Base-Base interactions energy: -370.000 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.277 local terms energy: -131.056245 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 8.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -438.708780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.708780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.573048 (E_RNA) where: Base-Base interactions energy: -324.120 where: short stacking energy: -107.544 Base-Backbone interact. energy: -0.387 local terms energy: -117.337285 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -613.668575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.668575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.876282 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -171.408691 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -593.619524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.619524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.791474 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.165 local terms energy: -164.963760 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -554.571206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.571206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.841436 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -150.993 Base-Backbone interact. energy: 0.317 local terms energy: -143.139996 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -540.538072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.328118 (E_RNA) where: Base-Base interactions energy: -401.044 where: short stacking energy: -145.128 Base-Backbone interact. energy: -0.571 local terms energy: -140.713271 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 1.790 (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: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -548.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.089612 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -148.505 Base-Backbone interact. energy: -0.370 local terms energy: -144.510948 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -528.914575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.914575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.675834 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.574 local terms energy: -131.953013 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -494.880394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.880394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.725170 (E_RNA) where: Base-Base interactions energy: -364.928 where: short stacking energy: -132.500 Base-Backbone interact. energy: -0.161 local terms energy: -138.339734 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 6.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -505.151263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.151263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.659137 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -134.871 Base-Backbone interact. energy: 1.783 local terms energy: -140.628135 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -480.872559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.872559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.580233 (E_RNA) where: Base-Base interactions energy: -357.973 where: short stacking energy: -132.574 Base-Backbone interact. energy: 2.309 local terms energy: -126.916324 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -423.705169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.705169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.224706 (E_RNA) where: Base-Base interactions energy: -313.106 where: short stacking energy: -121.781 Base-Backbone interact. energy: -0.413 local terms energy: -119.705556 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -34.476 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.162844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.444433 (E_RNA) where: Base-Base interactions energy: -437.005 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.001 local terms energy: -168.338332 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.075859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.075859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.200401 (E_RNA) where: Base-Base interactions energy: -436.545 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.001 local terms energy: -162.654688 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -560.219713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824855 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -154.963 Base-Backbone interact. energy: 0.202 local terms energy: -135.110519 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -553.198249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.198249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999715 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -139.228 Base-Backbone interact. energy: -0.223 local terms energy: -139.805885 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -537.451307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.451307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.744055 (E_RNA) where: Base-Base interactions energy: -399.082 where: short stacking energy: -145.488 Base-Backbone interact. energy: -0.404 local terms energy: -139.258208 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -499.814573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.814573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.283714 (E_RNA) where: Base-Base interactions energy: -375.416 where: short stacking energy: -138.153 Base-Backbone interact. energy: 1.925 local terms energy: -130.875131 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -509.771290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.218983 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -135.336 Base-Backbone interact. energy: 0.489 local terms energy: -130.906589 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -510.120148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.120148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.334564 (E_RNA) where: Base-Base interactions energy: -387.026 where: short stacking energy: -133.560 Base-Backbone interact. energy: 0.943 local terms energy: -125.251266 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -459.519038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.519038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.169911 (E_RNA) where: Base-Base interactions energy: -354.000 where: short stacking energy: -121.090 Base-Backbone interact. energy: -0.106 local terms energy: -108.064025 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 2.651 (S_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: 193 Temperature: 1.350000 Total energy: -433.644886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.644886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.508020 (E_RNA) where: Base-Base interactions energy: -313.103 where: short stacking energy: -112.710 Base-Backbone interact. energy: 2.998 local terms energy: -130.402993 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -593.725638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.038495 (E_RNA) where: Base-Base interactions energy: -426.628 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.001 local terms energy: -167.409653 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -594.614967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.614967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.333793 (E_RNA) where: Base-Base interactions energy: -427.027 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.001 local terms energy: -169.164734 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -563.792068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.116821 (E_RNA) where: Base-Base interactions energy: -414.641 where: short stacking energy: -144.143 Base-Backbone interact. energy: -1.417 local terms energy: -148.058547 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.395785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.395785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995595 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -145.451 Base-Backbone interact. energy: 1.243 local terms energy: -141.126011 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -522.686225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.686225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.403966 (E_RNA) where: Base-Base interactions energy: -389.686 where: short stacking energy: -137.253 Base-Backbone interact. energy: 2.164 local terms energy: -138.336944 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.455 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -507.516593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.516593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.268264 (E_RNA) where: Base-Base interactions energy: -363.915 where: short stacking energy: -133.801 Base-Backbone interact. energy: 1.997 local terms energy: -148.349761 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -517.087938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.087938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.009429 (E_RNA) where: Base-Base interactions energy: -388.183 where: short stacking energy: -142.416 Base-Backbone interact. energy: 0.103 local terms energy: -129.930098 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -502.711340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.711340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.690342 (E_RNA) where: Base-Base interactions energy: -375.201 where: short stacking energy: -141.407 Base-Backbone interact. energy: 3.297 local terms energy: -133.800962 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -449.846574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.846574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.882852 (E_RNA) where: Base-Base interactions energy: -337.231 where: short stacking energy: -117.166 Base-Backbone interact. energy: 0.180 local terms energy: -115.831760 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 3.036 (S_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: 194 Temperature: 1.350000 Total energy: -446.366096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.366096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.708458 (E_RNA) where: Base-Base interactions energy: -347.258 where: short stacking energy: -131.713 Base-Backbone interact. energy: 2.704 local terms energy: -106.154724 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 4.342 (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: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -597.232659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.232659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.492618 (E_RNA) where: Base-Base interactions energy: -442.435 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.006 local terms energy: -155.051506 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -599.776988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.776988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.016948 (E_RNA) where: Base-Base interactions energy: -436.360 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.212 local terms energy: -163.444809 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -563.557077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.037028 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -148.319 Base-Backbone interact. energy: 0.889 local terms energy: -151.897962 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -41.045 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -556.548842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457807 (E_RNA) where: Base-Base interactions energy: -408.032 where: short stacking energy: -142.363 Base-Backbone interact. energy: -0.060 local terms energy: -149.366513 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.909 (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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -529.956163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.956163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502831 (E_RNA) where: Base-Base interactions energy: -399.021 where: short stacking energy: -142.370 Base-Backbone interact. energy: -0.583 local terms energy: -131.122677 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.547 (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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -528.801757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.801757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.374866 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -139.172 Base-Backbone interact. energy: 0.096 local terms energy: -142.065878 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -520.789675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.789675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.690198 (E_RNA) where: Base-Base interactions energy: -392.713 where: short stacking energy: -144.312 Base-Backbone interact. energy: 2.345 local terms energy: -131.321651 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -501.809542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.809542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.627575 (E_RNA) where: Base-Base interactions energy: -371.895 where: short stacking energy: -139.478 Base-Backbone interact. energy: 0.126 local terms energy: -133.859192 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -34.848 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: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -451.269483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.269483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.449250 (E_RNA) where: Base-Base interactions energy: -331.753 where: short stacking energy: -112.905 Base-Backbone interact. energy: -1.381 local terms energy: -121.314964 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -30.694 Dist. restrs. and SS energy: 3.180 (S_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: 195 Temperature: 1.350000 Total energy: -479.719649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.719649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.552553 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -129.645 Base-Backbone interact. energy: 0.852 local terms energy: -124.467318 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -598.737210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.737210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.921966 (E_RNA) where: Base-Base interactions energy: -431.870 where: short stacking energy: -164.620 Base-Backbone interact. energy: -0.002 local terms energy: -167.050298 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -34.278 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -595.559524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.559524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.689063 (E_RNA) where: Base-Base interactions energy: -428.166 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.008 local terms energy: -167.515094 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -564.072127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360152 (E_RNA) where: Base-Base interactions energy: -418.277 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.915 local terms energy: -145.167724 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -555.459589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.459589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807250 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -154.571 Base-Backbone interact. energy: -1.540 local terms energy: -133.718529 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -534.486826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.486826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662040 (E_RNA) where: Base-Base interactions energy: -403.663 where: short stacking energy: -146.679 Base-Backbone interact. energy: 1.590 local terms energy: -133.831117 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -39.220 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -526.095952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.095952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824614 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -150.444 Base-Backbone interact. energy: 1.414 local terms energy: -126.101350 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -531.443188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.443188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.141940 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.575 local terms energy: -136.457771 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -522.453067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.341699 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -142.404 Base-Backbone interact. energy: -0.663 local terms energy: -137.585418 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -463.806196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.806196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.692387 (E_RNA) where: Base-Base interactions energy: -339.928 where: short stacking energy: -126.191 Base-Backbone interact. energy: 0.281 local terms energy: -127.999949 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -461.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675075 (E_RNA) where: Base-Base interactions energy: -349.829 where: short stacking energy: -128.357 Base-Backbone interact. energy: -0.242 local terms energy: -115.603240 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -33.176 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -596.688694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.688694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.257540 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.001 local terms energy: -165.630767 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -566.902745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.902745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.819095 (E_RNA) where: Base-Base interactions energy: -416.582 where: short stacking energy: -155.046 Base-Backbone interact. energy: 0.073 local terms energy: -151.310330 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -598.718752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.718752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.091649 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.004 local terms energy: -170.147485 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.437 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -559.198040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403172 (E_RNA) where: Base-Base interactions energy: -412.457 where: short stacking energy: -150.835 Base-Backbone interact. energy: 1.713 local terms energy: -148.659220 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -537.362575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.362575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043988 (E_RNA) where: Base-Base interactions energy: -386.511 where: short stacking energy: -142.833 Base-Backbone interact. energy: -0.161 local terms energy: -151.372607 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -542.600121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.600121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.908816 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -143.504 Base-Backbone interact. energy: 0.090 local terms energy: -143.334822 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -520.206605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.206605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.758003 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -140.105 Base-Backbone interact. energy: -0.836 local terms energy: -132.565337 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -504.710722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.710722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.667768 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -137.878 Base-Backbone interact. energy: 0.376 local terms energy: -123.018991 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 1.957 (S_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: -427.221377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.221377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.577892 (E_RNA) where: Base-Base interactions energy: -317.469 where: short stacking energy: -120.582 Base-Backbone interact. energy: -1.206 local terms energy: -120.902994 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 12.357 (S_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: 197 Temperature: 1.350000 Total energy: -471.345791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.345791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.007661 (E_RNA) where: Base-Base interactions energy: -348.070 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.082 local terms energy: -125.855716 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -605.481894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.578263 (E_RNA) where: Base-Base interactions energy: -437.165 where: short stacking energy: -162.351 Base-Backbone interact. energy: -0.000 local terms energy: -168.413202 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -574.582178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.582178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063289 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.555 local terms energy: -141.266514 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -43.849 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -588.597816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.281222 (E_RNA) where: Base-Base interactions energy: -430.554 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.005 local terms energy: -158.722771 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -549.732262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606633 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -144.447 Base-Backbone interact. energy: 0.691 local terms energy: -131.448180 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -552.184140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.044398 (E_RNA) where: Base-Base interactions energy: -414.721 where: short stacking energy: -154.798 Base-Backbone interact. energy: -1.291 local terms energy: -137.032076 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -518.444623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.444623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144906 (E_RNA) where: Base-Base interactions energy: -399.296 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.348 local terms energy: -120.501119 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 1.700 (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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -529.732472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.732472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.594777 (E_RNA) where: Base-Base interactions energy: -392.388 where: short stacking energy: -140.772 Base-Backbone interact. energy: -1.919 local terms energy: -136.287801 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -510.821706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.821706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.884923 (E_RNA) where: Base-Base interactions energy: -382.257 where: short stacking energy: -139.714 Base-Backbone interact. energy: 0.889 local terms energy: -130.516993 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -491.770501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.770501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858324 (E_RNA) where: Base-Base interactions energy: -366.622 where: short stacking energy: -129.266 Base-Backbone interact. energy: -1.609 local terms energy: -124.627489 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -415.648355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.648355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.373407 (E_RNA) where: Base-Base interactions energy: -308.002 where: short stacking energy: -103.422 Base-Backbone interact. energy: -0.059 local terms energy: -113.312824 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -607.443249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.443249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.585176 (E_RNA) where: Base-Base interactions energy: -435.356 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.156 local terms energy: -172.465879 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -586.821312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.821312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.959102 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.006 local terms energy: -156.432528 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -553.295486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.295486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.886325 (E_RNA) where: Base-Base interactions energy: -401.204 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.127 local terms energy: -152.555511 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -557.047687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.047687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378380 (E_RNA) where: Base-Base interactions energy: -413.474 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.417 local terms energy: -143.487836 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -545.651223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.651223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.960807 (E_RNA) where: Base-Base interactions energy: -400.684 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.056 local terms energy: -145.221273 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -531.127530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694012 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.918 local terms energy: -120.779135 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -498.420259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.420259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.042726 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -140.363 Base-Backbone interact. energy: -0.847 local terms energy: -115.734134 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -494.962209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.962209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.912265 (E_RNA) where: Base-Base interactions energy: -371.163 where: short stacking energy: -135.300 Base-Backbone interact. energy: 0.279 local terms energy: -128.028351 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 3.950 (S_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: 199 Temperature: 1.300000 Total energy: -495.574046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.574046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.153745 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -136.931 Base-Backbone interact. energy: 0.979 local terms energy: -128.662843 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -414.810951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.281181 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -100.486 Base-Backbone interact. energy: -1.474 local terms energy: -113.008409 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -604.848242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.848242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.142539 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.001 local terms energy: -157.134132 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -594.657331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.657331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.707593 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.044 local terms energy: -157.870133 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -27.103 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -565.135178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.135178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196317 (E_RNA) where: Base-Base interactions energy: -420.030 where: short stacking energy: -153.817 Base-Backbone interact. energy: 2.782 local terms energy: -148.963275 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -556.928610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.031719 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -145.796 Base-Backbone interact. energy: -0.346 local terms energy: -142.871099 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.700 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -534.233146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.233146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.086633 (E_RNA) where: Base-Base interactions energy: -395.450 where: short stacking energy: -138.790 Base-Backbone interact. energy: 1.417 local terms energy: -141.054111 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -539.471473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.471473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270947 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -145.079 Base-Backbone interact. energy: 1.793 local terms energy: -140.052255 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -513.003359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.003359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.891354 (E_RNA) where: Base-Base interactions energy: -383.517 where: short stacking energy: -141.191 Base-Backbone interact. energy: 0.679 local terms energy: -132.053696 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -492.493548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.493548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.982209 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -132.400 Base-Backbone interact. energy: 1.832 local terms energy: -143.085176 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 4.489 (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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -504.405516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.405516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.732782 (E_RNA) where: Base-Base interactions energy: -370.637 where: short stacking energy: -131.739 Base-Backbone interact. energy: 0.820 local terms energy: -136.915734 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 2.327 (S_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: 200 Temperature: 1.350000 Total energy: -409.599102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.599102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.611698 (E_RNA) where: Base-Base interactions energy: -319.733 where: short stacking energy: -112.176 Base-Backbone interact. energy: 8.032 local terms energy: -106.910633 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -25.751 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: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -604.134954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.134954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472290 (E_RNA) where: Base-Base interactions energy: -438.893 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.002 local terms energy: -165.577016 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -595.683479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.683479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910733 (E_RNA) where: Base-Base interactions energy: -431.768 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.000 local terms energy: -164.142463 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -569.858855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.858855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377730 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -147.685 Base-Backbone interact. energy: -0.837 local terms energy: -154.478984 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -545.802093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.351005 (E_RNA) where: Base-Base interactions energy: -397.212 where: short stacking energy: -140.370 Base-Backbone interact. energy: -2.110 local terms energy: -147.029720 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -40.833 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -542.825035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.825035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385525 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -150.330 Base-Backbone interact. energy: -0.759 local terms energy: -133.774823 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -535.795498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.458631 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -151.533 Base-Backbone interact. energy: -0.092 local terms energy: -134.685639 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -508.885380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.885380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.547038 (E_RNA) where: Base-Base interactions energy: -372.472 where: short stacking energy: -141.185 Base-Backbone interact. energy: 0.117 local terms energy: -141.191484 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 4.662 (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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -479.680822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.680822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.875964 (E_RNA) where: Base-Base interactions energy: -357.432 where: short stacking energy: -122.344 Base-Backbone interact. energy: 2.090 local terms energy: -126.534052 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 2.195 (S_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: 201 Temperature: 1.300000 Total energy: -478.465210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.465210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.790117 (E_RNA) where: Base-Base interactions energy: -362.794 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.331 local terms energy: -116.666028 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -420.202178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.676904 (E_RNA) where: Base-Base interactions energy: -311.489 where: short stacking energy: -116.222 Base-Backbone interact. energy: 1.552 local terms energy: -117.739804 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 7.475 (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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -607.743194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.989666 (E_RNA) where: Base-Base interactions energy: -443.462 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.002 local terms energy: -164.525201 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -595.146424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.146424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.226128 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.001 local terms energy: -157.457567 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -558.133898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.133898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.726446 (E_RNA) where: Base-Base interactions energy: -406.292 where: short stacking energy: -148.060 Base-Backbone interact. energy: -1.972 local terms energy: -150.859300 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -549.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361042 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.873 local terms energy: -160.456158 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -533.872283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.872283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.649902 (E_RNA) where: Base-Base interactions energy: -398.066 where: short stacking energy: -144.801 Base-Backbone interact. energy: -0.068 local terms energy: -136.516374 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -530.085032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717718 (E_RNA) where: Base-Base interactions energy: -386.983 where: short stacking energy: -142.379 Base-Backbone interact. energy: 2.049 local terms energy: -147.783479 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -505.221065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.221065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891211 (E_RNA) where: Base-Base interactions energy: -381.627 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.784 local terms energy: -124.479558 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.670 (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: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -508.391736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.391736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.039329 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.039 local terms energy: -132.129716 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -40.774 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -418.031804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.031804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.904086 (E_RNA) where: Base-Base interactions energy: -318.815 where: short stacking energy: -107.497 Base-Backbone interact. energy: 0.854 local terms energy: -108.943103 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 8.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -448.673432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.673432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.668505 (E_RNA) where: Base-Base interactions energy: -332.660 where: short stacking energy: -117.481 Base-Backbone interact. energy: 1.522 local terms energy: -120.531344 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -609.797497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.797497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.024377 (E_RNA) where: Base-Base interactions energy: -439.555 where: short stacking energy: -170.777 Base-Backbone interact. energy: -0.122 local terms energy: -170.347448 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -601.790334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.790334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013887 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -172.147 Base-Backbone interact. energy: -0.001 local terms energy: -160.289843 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -564.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.082914 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.978 local terms energy: -149.251228 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -538.097358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.097358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328420 (E_RNA) where: Base-Base interactions energy: -395.988 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.066 local terms energy: -143.274187 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -541.845778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.340322 (E_RNA) where: Base-Base interactions energy: -398.352 where: short stacking energy: -142.164 Base-Backbone interact. energy: -0.224 local terms energy: -143.763686 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -522.033841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.033841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.219787 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -130.769 Base-Backbone interact. energy: -0.482 local terms energy: -135.059288 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -511.127586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.034478 (E_RNA) where: Base-Base interactions energy: -380.102 where: short stacking energy: -141.930 Base-Backbone interact. energy: -1.198 local terms energy: -133.734380 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 3.907 (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: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -501.946953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.946953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.433715 (E_RNA) where: Base-Base interactions energy: -377.419 where: short stacking energy: -135.665 Base-Backbone interact. energy: 2.728 local terms energy: -128.742930 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.487 (S_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: -428.057510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.057510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.110722 (E_RNA) where: Base-Base interactions energy: -321.206 where: short stacking energy: -119.487 Base-Backbone interact. energy: 2.036 local terms energy: -119.940946 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -31.425 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: 203 Temperature: 1.350000 Total energy: -465.678885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.678885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.359751 (E_RNA) where: Base-Base interactions energy: -356.457 where: short stacking energy: -131.349 Base-Backbone interact. energy: -2.508 local terms energy: -109.394399 where: bonds (distance) C4'-P energy: -11.941 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -609.824583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.824583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.082058 (E_RNA) where: Base-Base interactions energy: -438.639 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.001 local terms energy: -171.441329 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -603.424435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.424435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522243 (E_RNA) where: Base-Base interactions energy: -440.802 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.487 local terms energy: -162.995794 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -554.859512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.859512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883309 (E_RNA) where: Base-Base interactions energy: -397.455 where: short stacking energy: -148.133 Base-Backbone interact. energy: 1.564 local terms energy: -159.992729 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -553.950983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.950983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575512 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -148.884 Base-Backbone interact. energy: -2.169 local terms energy: -135.498748 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -538.731533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.731533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.901034 (E_RNA) where: Base-Base interactions energy: -400.559 where: short stacking energy: -140.987 Base-Backbone interact. energy: 2.455 local terms energy: -142.797137 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -41.078 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -517.898379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.898379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.869624 (E_RNA) where: Base-Base interactions energy: -386.323 where: short stacking energy: -134.206 Base-Backbone interact. energy: -0.048 local terms energy: -134.498798 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -526.898728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.898728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750022 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -138.137 Base-Backbone interact. energy: -0.334 local terms energy: -144.360179 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -41.617 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -507.872273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.644505 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -143.376 Base-Backbone interact. energy: -0.896 local terms energy: -117.253938 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -492.413937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.413937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.516134 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -138.730 Base-Backbone interact. energy: -0.157 local terms energy: -121.972491 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -404.655594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.200753 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.956 local terms energy: -106.394518 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -26.973 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -614.242702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.242702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.519253 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.000 local terms energy: -173.259330 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -591.184266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.388430 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -162.975137 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -546.386624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.386624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.130892 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -143.093 Base-Backbone interact. energy: -0.367 local terms energy: -144.346222 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -558.011293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.914649 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -152.915 Base-Backbone interact. energy: 0.297 local terms energy: -143.354360 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -544.942033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.942033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.903502 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -151.133 Base-Backbone interact. energy: 0.786 local terms energy: -131.645293 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -41.326 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -524.122924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.122924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.932100 (E_RNA) where: Base-Base interactions energy: -392.177 where: short stacking energy: -138.998 Base-Backbone interact. energy: 0.421 local terms energy: -133.176048 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -37.899 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -527.968526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.968526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173465 (E_RNA) where: Base-Base interactions energy: -396.713 where: short stacking energy: -150.274 Base-Backbone interact. energy: 4.181 local terms energy: -138.641908 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -506.022639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.022639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405509 (E_RNA) where: Base-Base interactions energy: -380.835 where: short stacking energy: -142.018 Base-Backbone interact. energy: -0.061 local terms energy: -129.509331 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -458.026346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.026346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.694932 (E_RNA) where: Base-Base interactions energy: -354.201 where: short stacking energy: -119.374 Base-Backbone interact. energy: -0.391 local terms energy: -105.102948 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -6.381 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 1.669 (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: 205 Temperature: 1.350000 Total energy: -394.859905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.859905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.402476 (E_RNA) where: Base-Base interactions energy: -288.514 where: short stacking energy: -97.963 Base-Backbone interact. energy: -0.430 local terms energy: -116.458498 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -27.648 Dist. restrs. and SS energy: 10.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -600.441332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779066 (E_RNA) where: Base-Base interactions energy: -440.365 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.042 local terms energy: -160.513397 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.989704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.989704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.992694 (E_RNA) where: Base-Base interactions energy: -434.587 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.280 local terms energy: -163.125945 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -543.528806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065980 (E_RNA) where: Base-Base interactions energy: -400.774 where: short stacking energy: -140.879 Base-Backbone interact. energy: 0.277 local terms energy: -143.568142 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -564.877126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.877126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.240904 (E_RNA) where: Base-Base interactions energy: -424.268 where: short stacking energy: -149.663 Base-Backbone interact. energy: 0.314 local terms energy: -141.286671 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -536.789320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.789320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.707712 (E_RNA) where: Base-Base interactions energy: -385.283 where: short stacking energy: -143.312 Base-Backbone interact. energy: -0.068 local terms energy: -154.356061 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -43.318 Dist. restrs. and SS energy: 2.918 (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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -520.022945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.364465 (E_RNA) where: Base-Base interactions energy: -386.683 where: short stacking energy: -144.478 Base-Backbone interact. energy: 1.036 local terms energy: -140.716752 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -508.247173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.247173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.214996 (E_RNA) where: Base-Base interactions energy: -377.424 where: short stacking energy: -134.478 Base-Backbone interact. energy: 4.357 local terms energy: -136.148087 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -528.904805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.904805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.787187 (E_RNA) where: Base-Base interactions energy: -399.254 where: short stacking energy: -146.423 Base-Backbone interact. energy: 3.029 local terms energy: -133.562349 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -475.232741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.232741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.161466 (E_RNA) where: Base-Base interactions energy: -360.258 where: short stacking energy: -129.995 Base-Backbone interact. energy: -0.553 local terms energy: -119.350526 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 4.929 (S_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: 206 Temperature: 1.350000 Total energy: -405.378270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.378270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.157778 (E_RNA) where: Base-Base interactions energy: -319.995 where: short stacking energy: -112.172 Base-Backbone interact. energy: 1.448 local terms energy: -98.610581 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -29.581 Dist. restrs. and SS energy: 11.780 (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: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -602.832156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.832156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.954824 (E_RNA) where: Base-Base interactions energy: -443.274 where: short stacking energy: -166.838 Base-Backbone interact. energy: -0.000 local terms energy: -159.680463 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -592.339326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.339326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.546044 (E_RNA) where: Base-Base interactions energy: -434.741 where: short stacking energy: -164.963 Base-Backbone interact. energy: -0.002 local terms energy: -157.802605 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -547.637627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.614142 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -147.090 Base-Backbone interact. energy: -1.008 local terms energy: -148.639801 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -526.058809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.571535 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -136.041 Base-Backbone interact. energy: -1.940 local terms energy: -137.839667 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -563.121863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.121863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492878 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.801 local terms energy: -152.361350 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -519.498923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.498923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567093 (E_RNA) where: Base-Base interactions energy: -385.273 where: short stacking energy: -138.808 Base-Backbone interact. energy: 0.627 local terms energy: -135.921343 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -502.864769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.864769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039639 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -128.413 Base-Backbone interact. energy: -0.450 local terms energy: -131.986302 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -528.415000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.415000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.581293 (E_RNA) where: Base-Base interactions energy: -386.561 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.788 local terms energy: -143.231801 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 2.166 (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: 207 Temperature: 1.300000 Total energy: -480.726683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.726683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.335934 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.404 local terms energy: -124.668385 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 2.609 (S_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: 207 Temperature: 1.350000 Total energy: -405.019099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.019099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.962909 (E_RNA) where: Base-Base interactions energy: -313.566 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.042 local terms energy: -104.354803 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 12.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -598.405352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.405352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803960 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.001 local terms energy: -169.874034 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -596.887200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.887200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108733 (E_RNA) where: Base-Base interactions energy: -433.515 where: short stacking energy: -166.349 Base-Backbone interact. energy: -0.001 local terms energy: -163.592998 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -551.115581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.837124 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -146.534 Base-Backbone interact. energy: 0.498 local terms energy: -142.145165 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -529.919791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.919791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795446 (E_RNA) where: Base-Base interactions energy: -390.242 where: short stacking energy: -138.835 Base-Backbone interact. energy: 2.456 local terms energy: -143.009289 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -547.373103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.815869 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -147.008 Base-Backbone interact. energy: 1.037 local terms energy: -138.705177 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -518.012252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.012252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796781 (E_RNA) where: Base-Base interactions energy: -387.258 where: short stacking energy: -136.657 Base-Backbone interact. energy: 1.191 local terms energy: -134.656753 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -524.694379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.247651 (E_RNA) where: Base-Base interactions energy: -386.152 where: short stacking energy: -142.479 Base-Backbone interact. energy: -1.160 local terms energy: -139.936022 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 2.553 (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: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -535.071749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.071749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.488142 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -147.252 Base-Backbone interact. energy: 2.745 local terms energy: -126.309200 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -39.998 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -461.654635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.654635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.167507 (E_RNA) where: Base-Base interactions energy: -346.204 where: short stacking energy: -126.628 Base-Backbone interact. energy: 2.035 local terms energy: -118.998440 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -398.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.510572 (E_RNA) where: Base-Base interactions energy: -291.049 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.592 local terms energy: -125.868935 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 18.574 (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: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -597.228656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.228656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.414351 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -162.848 Base-Backbone interact. energy: -0.002 local terms energy: -162.930014 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -593.578767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.578767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.875716 (E_RNA) where: Base-Base interactions energy: -440.054 where: short stacking energy: -167.540 Base-Backbone interact. energy: -0.155 local terms energy: -153.667344 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -554.583089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.583089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.697810 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.932 local terms energy: -153.713602 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -535.542988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.448824 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -141.207 Base-Backbone interact. energy: -1.519 local terms energy: -139.303194 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -530.992089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.992089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.956256 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.427 local terms energy: -130.608499 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.964 (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: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -525.139962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.139962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469192 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -143.454 Base-Backbone interact. energy: 0.039 local terms energy: -140.177573 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -491.417643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.417643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.032274 (E_RNA) where: Base-Base interactions energy: -380.470 where: short stacking energy: -142.714 Base-Backbone interact. energy: 1.367 local terms energy: -115.929049 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 3.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -523.805150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.805150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218815 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.985 local terms energy: -121.605441 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -473.996539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.996539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.697365 (E_RNA) where: Base-Base interactions energy: -356.385 where: short stacking energy: -132.731 Base-Backbone interact. energy: -1.239 local terms energy: -118.073730 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 1.701 (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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -428.321145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.321145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.237189 (E_RNA) where: Base-Base interactions energy: -329.590 where: short stacking energy: -120.552 Base-Backbone interact. energy: 1.064 local terms energy: -109.711297 where: bonds (distance) C4'-P energy: -9.932 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 9.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -602.829882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.829882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.101197 (E_RNA) where: Base-Base interactions energy: -439.283 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.659 local terms energy: -163.159255 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -589.278455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.278455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425756 (E_RNA) where: Base-Base interactions energy: -431.180 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.001 local terms energy: -158.303337 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -547.823202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.080845 (E_RNA) where: Base-Base interactions energy: -424.434 where: short stacking energy: -150.478 Base-Backbone interact. energy: 0.120 local terms energy: -123.766916 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -546.534783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.534783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.265471 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -141.960 Base-Backbone interact. energy: 0.458 local terms energy: -149.759752 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -516.639607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.385412 (E_RNA) where: Base-Base interactions energy: -383.827 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.398 local terms energy: -134.160704 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -539.379346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.473873 (E_RNA) where: Base-Base interactions energy: -398.586 where: short stacking energy: -143.802 Base-Backbone interact. energy: 3.712 local terms energy: -146.600472 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 2.095 (S_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: 210 Temperature: 1.200000 Total energy: -531.532379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.532379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.041564 (E_RNA) where: Base-Base interactions energy: -406.406 where: short stacking energy: -148.626 Base-Backbone interact. energy: 0.831 local terms energy: -129.465913 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 3.509 (S_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: 210 Temperature: 1.250000 Total energy: -507.730293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.730293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.789309 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -138.078 Base-Backbone interact. energy: 2.635 local terms energy: -135.609958 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -487.118257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.118257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.205164 (E_RNA) where: Base-Base interactions energy: -352.182 where: short stacking energy: -120.879 Base-Backbone interact. energy: 1.167 local terms energy: -137.189551 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -408.614656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.614656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.694029 (E_RNA) where: Base-Base interactions energy: -321.067 where: short stacking energy: -113.304 Base-Backbone interact. energy: 1.827 local terms energy: -98.453706 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -26.909 Dist. restrs. and SS energy: 9.079 (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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -601.230617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.230617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.588628 (E_RNA) where: Base-Base interactions energy: -439.761 where: short stacking energy: -169.978 Base-Backbone interact. energy: -0.001 local terms energy: -161.827464 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -591.182572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.182572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463732 (E_RNA) where: Base-Base interactions energy: -438.585 where: short stacking energy: -169.656 Base-Backbone interact. energy: -0.001 local terms energy: -153.549744 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -563.267715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.267715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881832 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.760 local terms energy: -144.854459 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -529.472832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.472832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.571476 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -144.264 Base-Backbone interact. energy: 0.373 local terms energy: -136.059109 where: bonds (distance) C4'-P energy: -32.580 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -524.626327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.626327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.797006 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -138.758 Base-Backbone interact. energy: 1.924 local terms energy: -135.545958 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 1.171 (S_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: 211 Temperature: 1.150000 Total energy: -530.857842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.718758 (E_RNA) where: Base-Base interactions energy: -404.698 where: short stacking energy: -141.604 Base-Backbone interact. energy: 0.468 local terms energy: -128.488088 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -524.893361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.533941 (E_RNA) where: Base-Base interactions energy: -386.479 where: short stacking energy: -142.034 Base-Backbone interact. energy: -1.459 local terms energy: -138.595562 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -510.141417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.973598 (E_RNA) where: Base-Base interactions energy: -377.554 where: short stacking energy: -136.319 Base-Backbone interact. energy: -1.099 local terms energy: -135.320223 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 3.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -473.203414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.133164 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.040 local terms energy: -122.766138 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -413.550320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.550320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.626935 (E_RNA) where: Base-Base interactions energy: -309.684 where: short stacking energy: -104.431 Base-Backbone interact. energy: -1.313 local terms energy: -110.629196 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.432385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.432385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.597070 (E_RNA) where: Base-Base interactions energy: -435.546 where: short stacking energy: -165.547 Base-Backbone interact. energy: -0.239 local terms energy: -168.811547 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -598.533696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.533696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.663401 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -166.674909 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -534.349646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.349646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304752 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -140.363 Base-Backbone interact. energy: 0.477 local terms energy: -146.437496 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -552.351362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267628 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -150.384 Base-Backbone interact. energy: 1.227 local terms energy: -147.760108 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -548.120619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.120619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727417 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -148.848 Base-Backbone interact. energy: -2.639 local terms energy: -144.265607 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -520.823489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.727085 (E_RNA) where: Base-Base interactions energy: -381.536 where: short stacking energy: -135.320 Base-Backbone interact. energy: 1.911 local terms energy: -142.102006 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -521.057176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.057176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.949708 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -138.300 Base-Backbone interact. energy: 1.773 local terms energy: -134.092495 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -512.502347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.818942 (E_RNA) where: Base-Base interactions energy: -382.435 where: short stacking energy: -147.970 Base-Backbone interact. energy: 0.680 local terms energy: -132.063284 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 1.317 (S_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: 212 Temperature: 1.300000 Total energy: -502.290097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.508492 (E_RNA) where: Base-Base interactions energy: -371.973 where: short stacking energy: -133.114 Base-Backbone interact. energy: 1.456 local terms energy: -132.990983 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -408.999692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.999692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.257890 (E_RNA) where: Base-Base interactions energy: -305.498 where: short stacking energy: -110.304 Base-Backbone interact. energy: 1.720 local terms energy: -116.479424 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 11.258 (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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -598.244629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.244629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.390282 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.008 local terms energy: -163.945666 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -600.568938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.693101 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.001 local terms energy: -166.728078 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -533.744429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.744429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.850902 (E_RNA) where: Base-Base interactions energy: -393.898 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.225 local terms energy: -140.727977 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -564.268932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.547486 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -147.327 Base-Backbone interact. energy: -1.488 local terms energy: -148.863439 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -542.824061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.100294 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -145.770 Base-Backbone interact. energy: 0.486 local terms energy: -141.786448 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -41.286 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -523.127547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.127547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397434 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -138.130 Base-Backbone interact. energy: -0.163 local terms energy: -119.390102 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -509.183453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.009552 (E_RNA) where: Base-Base interactions energy: -378.635 where: short stacking energy: -139.746 Base-Backbone interact. energy: -0.369 local terms energy: -134.005457 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 3.826 (S_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: 213 Temperature: 1.250000 Total energy: -485.787048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.787048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.261567 (E_RNA) where: Base-Base interactions energy: -353.868 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.419 local terms energy: -133.975170 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 2.475 (S_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: 213 Temperature: 1.300000 Total energy: -488.720324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.587008 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -129.759 Base-Backbone interact. energy: 2.553 local terms energy: -130.588097 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -410.175771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.175771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.238028 (E_RNA) where: Base-Base interactions energy: -304.535 where: short stacking energy: -113.538 Base-Backbone interact. energy: 1.708 local terms energy: -117.738676 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -599.987119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.987119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349676 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -161.805 Base-Backbone interact. energy: -0.156 local terms energy: -172.166512 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -594.247346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.552123 (E_RNA) where: Base-Base interactions energy: -438.307 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.003 local terms energy: -156.241693 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -571.572722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.572722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537927 (E_RNA) where: Base-Base interactions energy: -425.145 where: short stacking energy: -151.769 Base-Backbone interact. energy: -1.413 local terms energy: -145.980620 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -40.470 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -523.254196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.254196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981493 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -133.430 Base-Backbone interact. energy: -0.073 local terms energy: -134.433956 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -542.166139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.703495 (E_RNA) where: Base-Base interactions energy: -395.178 where: short stacking energy: -139.305 Base-Backbone interact. energy: -0.580 local terms energy: -146.945146 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -39.508 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -533.973800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.973800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226958 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -145.731 Base-Backbone interact. energy: 0.441 local terms energy: -131.548782 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -511.190696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.190696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893492 (E_RNA) where: Base-Base interactions energy: -392.028 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.260 local terms energy: -119.605534 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -492.994749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.994749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.543155 (E_RNA) where: Base-Base interactions energy: -363.576 where: short stacking energy: -134.887 Base-Backbone interact. energy: -0.738 local terms energy: -131.229065 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.802 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -479.527219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.527219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.343450 (E_RNA) where: Base-Base interactions energy: -365.252 where: short stacking energy: -124.572 Base-Backbone interact. energy: 0.065 local terms energy: -115.156449 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.816 (S_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: 214 Temperature: 1.350000 Total energy: -409.711391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.711391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.626684 (E_RNA) where: Base-Base interactions energy: -320.646 where: short stacking energy: -102.924 Base-Backbone interact. energy: 0.922 local terms energy: -98.902806 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -29.521 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -600.928992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.928992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228982 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.001 local terms energy: -160.433444 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -595.599160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000087 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.004 local terms energy: -162.428074 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -560.460447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.023358 (E_RNA) where: Base-Base interactions energy: -412.924 where: short stacking energy: -143.506 Base-Backbone interact. energy: -2.337 local terms energy: -145.762705 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -545.936287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.936287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.319904 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -137.233 Base-Backbone interact. energy: -1.605 local terms energy: -158.790921 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 1.384 (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: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -522.364936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.364936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.360498 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.110 local terms energy: -146.254842 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -521.279328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.279328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240370 (E_RNA) where: Base-Base interactions energy: -378.044 where: short stacking energy: -134.589 Base-Backbone interact. energy: -1.177 local terms energy: -144.019852 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.961 (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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -537.754259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.754259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534882 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -144.348 Base-Backbone interact. energy: -0.766 local terms energy: -131.678456 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -480.164550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.164550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.406907 (E_RNA) where: Base-Base interactions energy: -349.559 where: short stacking energy: -127.067 Base-Backbone interact. energy: 0.100 local terms energy: -133.947651 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -35.591 Dist. restrs. and SS energy: 3.242 (S_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: 215 Temperature: 1.300000 Total energy: -498.703905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.703905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.582958 (E_RNA) where: Base-Base interactions energy: -378.243 where: short stacking energy: -138.641 Base-Backbone interact. energy: 0.109 local terms energy: -126.043973 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -14.876 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -376.801221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.801221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.486696 (E_RNA) where: Base-Base interactions energy: -279.441 where: short stacking energy: -111.116 Base-Backbone interact. energy: 1.229 local terms energy: -114.274797 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 15.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -596.763550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.829918 (E_RNA) where: Base-Base interactions energy: -438.194 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.044 local terms energy: -158.592318 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -29.275 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -593.242577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.242577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533573 (E_RNA) where: Base-Base interactions energy: -427.162 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.042 local terms energy: -166.329331 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -553.221554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.221554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.588925 (E_RNA) where: Base-Base interactions energy: -400.692 where: short stacking energy: -146.718 Base-Backbone interact. energy: -1.726 local terms energy: -153.171016 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -549.345771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.345771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.894934 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -149.537 Base-Backbone interact. energy: 0.879 local terms energy: -137.483875 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -543.000672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.021314 (E_RNA) where: Base-Base interactions energy: -393.174 where: short stacking energy: -133.980 Base-Backbone interact. energy: -1.093 local terms energy: -149.754112 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -525.426429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.426429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.191123 (E_RNA) where: Base-Base interactions energy: -393.890 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.527 local terms energy: -133.773871 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 2.765 (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: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -525.921910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.921910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.553785 (E_RNA) where: Base-Base interactions energy: -393.132 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.194 local terms energy: -137.175198 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -474.405575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.405575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.701577 (E_RNA) where: Base-Base interactions energy: -363.417 where: short stacking energy: -129.979 Base-Backbone interact. energy: -0.583 local terms energy: -115.701606 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -504.514245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.514245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.998550 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -142.221 Base-Backbone interact. energy: -0.140 local terms energy: -138.980609 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -388.200778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.200778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.289190 (E_RNA) where: Base-Base interactions energy: -303.473 where: short stacking energy: -113.445 Base-Backbone interact. energy: 4.875 local terms energy: -99.691128 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -600.108474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.108474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401791 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.007 local terms energy: -162.783214 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -588.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.232659 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.218 local terms energy: -161.255665 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -560.030625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.030625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766531 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -143.186 Base-Backbone interact. energy: 2.748 local terms energy: -152.331074 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -541.970160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.970160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959053 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -141.128 Base-Backbone interact. energy: -1.805 local terms energy: -148.646037 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -42.627 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -540.591820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.591820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.375224 (E_RNA) where: Base-Base interactions energy: -399.676 where: short stacking energy: -146.201 Base-Backbone interact. energy: 0.069 local terms energy: -141.768143 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -526.673963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.673963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.633237 (E_RNA) where: Base-Base interactions energy: -388.610 where: short stacking energy: -137.634 Base-Backbone interact. energy: -1.741 local terms energy: -138.413869 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -506.280259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.280259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.441156 (E_RNA) where: Base-Base interactions energy: -373.903 where: short stacking energy: -130.247 Base-Backbone interact. energy: -0.450 local terms energy: -134.088008 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -484.972657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.972657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.119540 (E_RNA) where: Base-Base interactions energy: -362.244 where: short stacking energy: -129.374 Base-Backbone interact. energy: 0.562 local terms energy: -125.437745 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 2.147 (S_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: 217 Temperature: 1.300000 Total energy: -498.729234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.291786 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -133.314 Base-Backbone interact. energy: 2.523 local terms energy: -136.816159 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 2.563 (S_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: 217 Temperature: 1.350000 Total energy: -401.213213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.213213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.923422 (E_RNA) where: Base-Base interactions energy: -307.552 where: short stacking energy: -114.275 Base-Backbone interact. energy: -0.468 local terms energy: -105.902970 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 12.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -598.726539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.062575 (E_RNA) where: Base-Base interactions energy: -433.791 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.003 local terms energy: -165.365870 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -590.113608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.113608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.351244 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.002 local terms energy: -165.083722 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -546.247963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.247963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907506 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -144.274 Base-Backbone interact. energy: -1.078 local terms energy: -144.459227 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -542.032212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.032212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159658 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -145.250 Base-Backbone interact. energy: -0.181 local terms energy: -141.800552 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -533.233989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417791 (E_RNA) where: Base-Base interactions energy: -385.320 where: short stacking energy: -137.998 Base-Backbone interact. energy: 0.266 local terms energy: -148.363648 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -532.130432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.130432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.557217 (E_RNA) where: Base-Base interactions energy: -402.154 where: short stacking energy: -142.548 Base-Backbone interact. energy: -1.140 local terms energy: -130.262506 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -40.737 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -503.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.620280 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -139.259 Base-Backbone interact. energy: 1.488 local terms energy: -132.792596 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -488.997417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.997417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.597972 (E_RNA) where: Base-Base interactions energy: -365.703 where: short stacking energy: -129.512 Base-Backbone interact. energy: 0.080 local terms energy: -126.975143 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -491.254667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.254667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.084255 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -126.342 Base-Backbone interact. energy: -0.067 local terms energy: -129.518024 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 5.830 (S_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: 218 Temperature: 1.350000 Total energy: -384.216707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.216707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.108668 (E_RNA) where: Base-Base interactions energy: -288.724 where: short stacking energy: -101.371 Base-Backbone interact. energy: 0.066 local terms energy: -109.528182 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 13.892 (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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -602.655450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.655450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842584 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.003 local terms energy: -170.626037 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -590.304501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.379579 (E_RNA) where: Base-Base interactions energy: -427.908 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.018 local terms energy: -162.453869 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -545.154220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.154220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.556000 (E_RNA) where: Base-Base interactions energy: -398.562 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.373 local terms energy: -150.620652 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 4.402 (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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -548.130634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.130634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.612893 (E_RNA) where: Base-Base interactions energy: -410.948 where: short stacking energy: -146.316 Base-Backbone interact. energy: 2.081 local terms energy: -139.745871 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -545.329045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.736044 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -142.701 Base-Backbone interact. energy: 4.054 local terms energy: -134.164133 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -510.676034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.676034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.311764 (E_RNA) where: Base-Base interactions energy: -375.488 where: short stacking energy: -133.855 Base-Backbone interact. energy: -0.008 local terms energy: -137.816077 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 2.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -511.448712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.448712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.923661 (E_RNA) where: Base-Base interactions energy: -382.342 where: short stacking energy: -139.407 Base-Backbone interact. energy: 0.987 local terms energy: -132.568955 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 2.475 (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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -512.372771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.372771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.043827 (E_RNA) where: Base-Base interactions energy: -378.433 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.224 local terms energy: -140.386813 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -24.628 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -481.112272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.112272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.821008 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -128.600 Base-Backbone interact. energy: 1.918 local terms energy: -114.380494 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -393.006848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.006848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.674897 (E_RNA) where: Base-Base interactions energy: -289.134 where: short stacking energy: -101.489 Base-Backbone interact. energy: -0.835 local terms energy: -113.706219 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 10.668 (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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -598.387932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.712377 (E_RNA) where: Base-Base interactions energy: -441.290 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.018 local terms energy: -160.420608 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -599.853282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.853282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.964059 (E_RNA) where: Base-Base interactions energy: -433.433 where: short stacking energy: -163.303 Base-Backbone interact. energy: -0.008 local terms energy: -166.522856 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -555.601371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.601371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542540 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -154.680 Base-Backbone interact. energy: 1.403 local terms energy: -147.427293 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -531.500693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.167838 (E_RNA) where: Base-Base interactions energy: -381.824 where: short stacking energy: -140.783 Base-Backbone interact. energy: 1.266 local terms energy: -152.609683 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 1.667 (S_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: 220 Temperature: 1.100000 Total energy: -541.244942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.244942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.092656 (E_RNA) where: Base-Base interactions energy: -387.590 where: short stacking energy: -138.432 Base-Backbone interact. energy: -0.510 local terms energy: -153.992410 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -527.237675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997781 (E_RNA) where: Base-Base interactions energy: -389.124 where: short stacking energy: -142.127 Base-Backbone interact. energy: 1.177 local terms energy: -142.050825 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -517.366158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.366158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502020 (E_RNA) where: Base-Base interactions energy: -385.219 where: short stacking energy: -136.605 Base-Backbone interact. energy: -0.531 local terms energy: -132.751733 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -517.751067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.751067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.579273 (E_RNA) where: Base-Base interactions energy: -388.305 where: short stacking energy: -136.092 Base-Backbone interact. energy: 0.275 local terms energy: -130.549048 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.828 (S_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: 220 Temperature: 1.300000 Total energy: -477.628051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.628051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.648495 (E_RNA) where: Base-Base interactions energy: -349.121 where: short stacking energy: -120.487 Base-Backbone interact. energy: -0.261 local terms energy: -131.267081 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 3.020 (S_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: 220 Temperature: 1.350000 Total energy: -403.375029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.375029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.929947 (E_RNA) where: Base-Base interactions energy: -319.657 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.839 local terms energy: -94.719348 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 9.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -601.147864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.147864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485134 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.004 local terms energy: -162.135604 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -563.443689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.443689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.333930 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -145.851 Base-Backbone interact. energy: 0.929 local terms energy: -159.232568 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.890 (S_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: 221 Temperature: 1.000000 Total energy: -591.278733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.634086 (E_RNA) where: Base-Base interactions energy: -430.476 where: short stacking energy: -163.455 Base-Backbone interact. energy: -0.005 local terms energy: -161.152912 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.451 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -533.052534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.052534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461061 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -143.208 Base-Backbone interact. energy: 4.959 local terms energy: -143.561215 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -534.978731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.978731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.764314 (E_RNA) where: Base-Base interactions energy: -398.698 where: short stacking energy: -145.230 Base-Backbone interact. energy: 0.024 local terms energy: -138.090772 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -511.334108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.334108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.163406 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -141.005 Base-Backbone interact. energy: -2.458 local terms energy: -130.063106 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 2.829 (S_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: 221 Temperature: 1.200000 Total energy: -517.587369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.587369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.826866 (E_RNA) where: Base-Base interactions energy: -379.612 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.441 local terms energy: -139.774232 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -481.950523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.950523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.715276 (E_RNA) where: Base-Base interactions energy: -362.250 where: short stacking energy: -131.646 Base-Backbone interact. energy: -0.279 local terms energy: -124.186311 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 4.765 (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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -500.293340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.293340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399489 (E_RNA) where: Base-Base interactions energy: -368.751 where: short stacking energy: -135.032 Base-Backbone interact. energy: 1.729 local terms energy: -137.377701 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.345 Dist. restrs. and SS energy: 4.106 (S_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: 221 Temperature: 1.350000 Total energy: -386.945286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.945286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.570644 (E_RNA) where: Base-Base interactions energy: -303.788 where: short stacking energy: -100.799 Base-Backbone interact. energy: -0.941 local terms energy: -90.842389 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -601.047559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.047559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.212925 (E_RNA) where: Base-Base interactions energy: -436.460 where: short stacking energy: -165.027 Base-Backbone interact. energy: -0.007 local terms energy: -164.745703 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -567.876982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.550604 (E_RNA) where: Base-Base interactions energy: -421.332 where: short stacking energy: -153.981 Base-Backbone interact. energy: 0.246 local terms energy: -147.464816 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -583.386897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.386897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.210714 (E_RNA) where: Base-Base interactions energy: -424.594 where: short stacking energy: -164.662 Base-Backbone interact. energy: -0.017 local terms energy: -159.599142 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -541.353495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.425543 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -145.797 Base-Backbone interact. energy: 0.122 local terms energy: -151.288068 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -527.893870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.893870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.131523 (E_RNA) where: Base-Base interactions energy: -397.331 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.477 local terms energy: -131.323479 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -514.317227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.317227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414769 (E_RNA) where: Base-Base interactions energy: -385.394 where: short stacking energy: -140.774 Base-Backbone interact. energy: 0.625 local terms energy: -133.645740 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -495.253098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.253098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.017688 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -122.008 Base-Backbone interact. energy: 7.091 local terms energy: -132.241580 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 2.765 (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: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -499.362960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.651516 (E_RNA) where: Base-Base interactions energy: -368.548 where: short stacking energy: -136.579 Base-Backbone interact. energy: 2.294 local terms energy: -136.397778 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -488.504477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.504477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.639082 (E_RNA) where: Base-Base interactions energy: -370.304 where: short stacking energy: -135.950 Base-Backbone interact. energy: 1.550 local terms energy: -120.884420 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -370.653063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.653063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869885 (E_RNA) where: Base-Base interactions energy: -294.218 where: short stacking energy: -93.150 Base-Backbone interact. energy: -1.804 local terms energy: -87.847399 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 13.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -595.289633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.289633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518831 (E_RNA) where: Base-Base interactions energy: -433.649 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.211 local terms energy: -161.658742 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -33.111 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -596.681103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.681103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116744 (E_RNA) where: Base-Base interactions energy: -439.051 where: short stacking energy: -171.453 Base-Backbone interact. energy: -0.003 local terms energy: -158.062644 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -563.455961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.728276 (E_RNA) where: Base-Base interactions energy: -420.527 where: short stacking energy: -151.626 Base-Backbone interact. energy: 0.341 local terms energy: -144.542072 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -539.422669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.422669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.344410 (E_RNA) where: Base-Base interactions energy: -391.761 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.615 local terms energy: -147.968557 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -541.298300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.860835 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -139.753 Base-Backbone interact. energy: 4.772 local terms energy: -139.303052 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -481.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.634728 (E_RNA) where: Base-Base interactions energy: -360.230 where: short stacking energy: -132.491 Base-Backbone interact. energy: 5.507 local terms energy: -134.911277 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 8.014 (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: 223 Temperature: 1.200000 Total energy: -503.840776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.840776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.067926 (E_RNA) where: Base-Base interactions energy: -373.405 where: short stacking energy: -132.994 Base-Backbone interact. energy: 2.031 local terms energy: -135.693509 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -36.637 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -482.176497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.176497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648695 (E_RNA) where: Base-Base interactions energy: -360.611 where: short stacking energy: -129.724 Base-Backbone interact. energy: -1.256 local terms energy: -124.781848 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 4.472 (S_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: 223 Temperature: 1.300000 Total energy: -499.249012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.249012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.739947 (E_RNA) where: Base-Base interactions energy: -381.173 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.211 local terms energy: -120.355543 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -376.766397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.766397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.125939 (E_RNA) where: Base-Base interactions energy: -280.310 where: short stacking energy: -104.838 Base-Backbone interact. energy: -1.053 local terms energy: -107.763266 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 12.360 (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: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -596.834638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000952 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.006 local terms energy: -164.287993 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -51.933 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -592.629426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.629426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.890767 (E_RNA) where: Base-Base interactions energy: -426.176 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.000 local terms energy: -166.714785 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -554.146234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.232841 (E_RNA) where: Base-Base interactions energy: -407.092 where: short stacking energy: -147.017 Base-Backbone interact. energy: -0.785 local terms energy: -148.355795 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 2.087 (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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -552.329984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.329984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.148645 (E_RNA) where: Base-Base interactions energy: -410.730 where: short stacking energy: -155.092 Base-Backbone interact. energy: 2.047 local terms energy: -144.466123 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.872 Dist. restrs. and SS energy: 0.819 (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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -532.596753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.596753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.979506 (E_RNA) where: Base-Base interactions energy: -397.078 where: short stacking energy: -144.374 Base-Backbone interact. energy: 2.338 local terms energy: -140.240156 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -494.485924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.485924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.968753 (E_RNA) where: Base-Base interactions energy: -370.576 where: short stacking energy: -132.697 Base-Backbone interact. energy: -1.188 local terms energy: -126.204675 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -500.973122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.973122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.448735 (E_RNA) where: Base-Base interactions energy: -372.058 where: short stacking energy: -127.617 Base-Backbone interact. energy: 1.559 local terms energy: -132.949668 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 2.476 (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: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -497.670597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.670597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.206598 (E_RNA) where: Base-Base interactions energy: -374.003 where: short stacking energy: -139.395 Base-Backbone interact. energy: -0.394 local terms energy: -130.809747 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -40.629 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -500.739561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.739561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.626045 (E_RNA) where: Base-Base interactions energy: -369.475 where: short stacking energy: -138.529 Base-Backbone interact. energy: 0.298 local terms energy: -135.448853 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -382.247789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.247789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.341025 (E_RNA) where: Base-Base interactions energy: -281.578 where: short stacking energy: -94.900 Base-Backbone interact. energy: -2.384 local terms energy: -115.378436 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -26.020 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: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -599.497354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.497354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657153 (E_RNA) where: Base-Base interactions energy: -437.226 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -162.702654 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -593.636659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.872630 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.011 local terms energy: -168.403138 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -556.088489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.088489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.712826 (E_RNA) where: Base-Base interactions energy: -402.366 where: short stacking energy: -142.106 Base-Backbone interact. energy: -0.691 local terms energy: -153.655594 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -528.891662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.891662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.103129 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -136.239 Base-Backbone interact. energy: -0.080 local terms energy: -135.412763 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -536.247630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.247630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133189 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -142.090 Base-Backbone interact. energy: 2.271 local terms energy: -145.273246 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -499.730368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.730368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.385269 (E_RNA) where: Base-Base interactions energy: -380.820 where: short stacking energy: -145.888 Base-Backbone interact. energy: 0.549 local terms energy: -122.114362 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 2.655 (S_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: 225 Temperature: 1.200000 Total energy: -481.190703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.190703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.495102 (E_RNA) where: Base-Base interactions energy: -354.801 where: short stacking energy: -124.541 Base-Backbone interact. energy: 0.179 local terms energy: -127.873149 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 1.304 (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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -517.842247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.842247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.291055 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -135.385 Base-Backbone interact. energy: 1.475 local terms energy: -134.417250 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -504.676493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.676493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.698320 (E_RNA) where: Base-Base interactions energy: -385.668 where: short stacking energy: -133.616 Base-Backbone interact. energy: 1.939 local terms energy: -128.968667 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -383.210793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.210793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904871 (E_RNA) where: Base-Base interactions energy: -300.431 where: short stacking energy: -106.869 Base-Backbone interact. energy: 1.185 local terms energy: -97.010006 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 9.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -599.462951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765934 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -163.963 Base-Backbone interact. energy: -0.174 local terms energy: -158.699819 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -600.830985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.830985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.974715 (E_RNA) where: Base-Base interactions energy: -432.829 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.004 local terms energy: -168.402156 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.144 (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: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -551.442312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.442312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.699994 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.483 local terms energy: -148.069113 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -548.779747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.779747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110495 (E_RNA) where: Base-Base interactions energy: -410.140 where: short stacking energy: -143.618 Base-Backbone interact. energy: 0.102 local terms energy: -139.072303 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -515.497481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.497481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.861008 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -132.968 Base-Backbone interact. energy: 1.679 local terms energy: -140.487210 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -531.223014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.451516 (E_RNA) where: Base-Base interactions energy: -390.988 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.394 local terms energy: -142.069610 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -524.179771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.179771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.398522 (E_RNA) where: Base-Base interactions energy: -381.977 where: short stacking energy: -139.462 Base-Backbone interact. energy: 2.695 local terms energy: -147.117098 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -450.037728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.037728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.527634 (E_RNA) where: Base-Base interactions energy: -356.183 where: short stacking energy: -125.240 Base-Backbone interact. energy: 0.105 local terms energy: -102.449592 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 8.490 (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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -493.194162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.881461 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -138.364 Base-Backbone interact. energy: -0.555 local terms energy: -117.490247 where: bonds (distance) C4'-P energy: -11.487 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 4.687 (S_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: 226 Temperature: 1.350000 Total energy: -399.008085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.008085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.383508 (E_RNA) where: Base-Base interactions energy: -311.135 where: short stacking energy: -111.023 Base-Backbone interact. energy: 1.488 local terms energy: -106.736736 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -22.793 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.298443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.298443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.366675 (E_RNA) where: Base-Base interactions energy: -431.898 where: short stacking energy: -170.106 Base-Backbone interact. energy: 0.043 local terms energy: -169.511487 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -594.676113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.990937 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.024 local terms energy: -170.639202 where: bonds (distance) C4'-P energy: -33.731 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -546.543519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.543519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.895405 (E_RNA) where: Base-Base interactions energy: -399.123 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.730 local terms energy: -147.042411 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -556.849416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.849416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.629586 (E_RNA) where: Base-Base interactions energy: -405.688 where: short stacking energy: -153.137 Base-Backbone interact. energy: 0.006 local terms energy: -151.947775 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -518.474371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.474371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.962242 (E_RNA) where: Base-Base interactions energy: -392.894 where: short stacking energy: -137.028 Base-Backbone interact. energy: 0.638 local terms energy: -128.706752 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -537.828980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.828980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622761 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -144.830 Base-Backbone interact. energy: 3.200 local terms energy: -139.503348 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -506.519696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.519696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.201915 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -131.419 Base-Backbone interact. energy: -0.222 local terms energy: -138.172087 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -499.659414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.659414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.652841 (E_RNA) where: Base-Base interactions energy: -374.709 where: short stacking energy: -129.963 Base-Backbone interact. energy: 1.610 local terms energy: -131.554259 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 4.993 (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: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -460.663801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.663801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.021720 (E_RNA) where: Base-Base interactions energy: -358.802 where: short stacking energy: -125.693 Base-Backbone interact. energy: 1.336 local terms energy: -106.555621 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 3.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -377.416116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.416116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.961946 (E_RNA) where: Base-Base interactions energy: -289.002 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.588 local terms energy: -102.097907 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -3.254 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 13.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -598.411989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.411989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.686199 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -171.302 Base-Backbone interact. energy: -0.001 local terms energy: -157.355311 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -586.077072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.077072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.158221 (E_RNA) where: Base-Base interactions energy: -436.546 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.044 local terms energy: -149.568200 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -548.231675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.231675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423541 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.625 local terms energy: -141.305169 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -39.723 Dist. restrs. and SS energy: 1.192 (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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -543.922968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544997 (E_RNA) where: Base-Base interactions energy: -404.771 where: short stacking energy: -140.075 Base-Backbone interact. energy: -0.377 local terms energy: -139.397008 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -40.541 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -557.103113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.103113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.731836 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.005 local terms energy: -140.275196 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -503.235506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.235506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.372794 (E_RNA) where: Base-Base interactions energy: -371.628 where: short stacking energy: -133.908 Base-Backbone interact. energy: 6.600 local terms energy: -141.345853 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -522.524242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.524242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.480661 (E_RNA) where: Base-Base interactions energy: -390.012 where: short stacking energy: -146.135 Base-Backbone interact. energy: 2.574 local terms energy: -138.042966 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -504.988361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.988361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.754934 (E_RNA) where: Base-Base interactions energy: -369.687 where: short stacking energy: -133.043 Base-Backbone interact. energy: 1.036 local terms energy: -137.104301 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -499.309045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.309045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.514733 (E_RNA) where: Base-Base interactions energy: -366.473 where: short stacking energy: -129.641 Base-Backbone interact. energy: -0.915 local terms energy: -135.127198 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 3.206 (S_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: 228 Temperature: 1.350000 Total energy: -361.274291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.274291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.673178 (E_RNA) where: Base-Base interactions energy: -286.082 where: short stacking energy: -91.543 Base-Backbone interact. energy: -0.513 local terms energy: -90.078045 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 15.399 (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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -597.353780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.353780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498697 (E_RNA) where: Base-Base interactions energy: -440.850 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.000 local terms energy: -156.960624 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -561.580345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.580345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.968733 (E_RNA) where: Base-Base interactions energy: -409.883 where: short stacking energy: -145.169 Base-Backbone interact. energy: -0.276 local terms energy: -151.810497 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -588.107261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352962 (E_RNA) where: Base-Base interactions energy: -432.135 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.042 local terms energy: -156.176226 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -554.916366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.916366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.817891 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -153.123 Base-Backbone interact. energy: 1.407 local terms energy: -143.192120 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -41.979 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -546.103373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.103373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623414 (E_RNA) where: Base-Base interactions energy: -398.035 where: short stacking energy: -149.011 Base-Backbone interact. energy: -0.472 local terms energy: -149.116349 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -549.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.930319 (E_RNA) where: Base-Base interactions energy: -404.551 where: short stacking energy: -146.831 Base-Backbone interact. energy: -2.203 local terms energy: -143.175754 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -473.999432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.999432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.377052 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -121.359 Base-Backbone interact. energy: 1.090 local terms energy: -125.649495 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -515.156618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.156618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.398160 (E_RNA) where: Base-Base interactions energy: -388.087 where: short stacking energy: -135.003 Base-Backbone interact. energy: 1.031 local terms energy: -128.342373 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -484.508563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.508563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.336290 (E_RNA) where: Base-Base interactions energy: -364.123 where: short stacking energy: -136.772 Base-Backbone interact. energy: 0.935 local terms energy: -125.148265 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 3.828 (S_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: 229 Temperature: 1.350000 Total energy: -378.947271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.242449 (E_RNA) where: Base-Base interactions energy: -275.979 where: short stacking energy: -96.901 Base-Backbone interact. energy: -1.967 local terms energy: -116.676882 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 15.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -565.915180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.915180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.862829 (E_RNA) where: Base-Base interactions energy: -403.018 where: short stacking energy: -148.599 Base-Backbone interact. energy: -2.614 local terms energy: -161.231149 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.948 (S_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: 230 Temperature: 0.950000 Total energy: -590.184216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.345197 (E_RNA) where: Base-Base interactions energy: -438.829 where: short stacking energy: -167.593 Base-Backbone interact. energy: -0.001 local terms energy: -151.514802 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -590.329190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.329190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.570530 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.001 local terms energy: -162.960461 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -567.244570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.506268 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -152.019 Base-Backbone interact. energy: 1.460 local terms energy: -150.195924 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -549.793873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.080883 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -144.273 Base-Backbone interact. energy: -1.935 local terms energy: -157.168641 where: bonds (distance) C4'-P energy: -32.991 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -524.617396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.233365 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -139.954 Base-Backbone interact. energy: -1.118 local terms energy: -146.204452 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 1.616 (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: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -520.018492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.018492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.164074 (E_RNA) where: Base-Base interactions energy: -383.120 where: short stacking energy: -134.040 Base-Backbone interact. energy: -0.550 local terms energy: -137.493836 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -486.886184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.886184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.172584 (E_RNA) where: Base-Base interactions energy: -372.204 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.124 local terms energy: -119.845317 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 5.286 (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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -480.272029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.272029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.790089 (E_RNA) where: Base-Base interactions energy: -362.972 where: short stacking energy: -126.713 Base-Backbone interact. energy: 2.185 local terms energy: -123.002762 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 3.518 (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: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -368.812195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.812195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.685043 (E_RNA) where: Base-Base interactions energy: -279.495 where: short stacking energy: -100.761 Base-Backbone interact. energy: -2.036 local terms energy: -98.176516 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 10.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -566.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137191 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -148.749 Base-Backbone interact. energy: -0.595 local terms energy: -162.694951 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 1.326 (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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -584.899346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.899346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.135354 (E_RNA) where: Base-Base interactions energy: -434.691 where: short stacking energy: -167.865 Base-Backbone interact. energy: -0.001 local terms energy: -150.443350 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -588.144480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.360210 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -158.264373 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -569.067700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.067700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411538 (E_RNA) where: Base-Base interactions energy: -420.643 where: short stacking energy: -149.005 Base-Backbone interact. energy: -0.247 local terms energy: -148.521681 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -539.867356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.129496 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -149.145 Base-Backbone interact. energy: 2.037 local terms energy: -138.684695 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -527.331468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.331468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.797041 (E_RNA) where: Base-Base interactions energy: -393.212 where: short stacking energy: -145.473 Base-Backbone interact. energy: 1.128 local terms energy: -137.713650 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -520.911271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.911271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.635455 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -143.138 Base-Backbone interact. energy: 1.269 local terms energy: -134.401223 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 2.724 (S_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: 231 Temperature: 1.250000 Total energy: -496.053710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.053710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.156399 (E_RNA) where: Base-Base interactions energy: -373.555 where: short stacking energy: -128.098 Base-Backbone interact. energy: 1.793 local terms energy: -128.393820 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -477.646027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.646027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.709732 (E_RNA) where: Base-Base interactions energy: -353.340 where: short stacking energy: -131.366 Base-Backbone interact. energy: -1.132 local terms energy: -127.237418 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 4.064 (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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -386.474306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.474306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.799158 (E_RNA) where: Base-Base interactions energy: -302.037 where: short stacking energy: -108.354 Base-Backbone interact. energy: 2.249 local terms energy: -93.597229 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -596.195708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.195708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.499056 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.002 local terms energy: -158.087784 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -573.227726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.227726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.551461 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -148.821 Base-Backbone interact. energy: 0.810 local terms energy: -161.793024 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -602.219171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.219171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.369342 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.292 local terms energy: -160.751639 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -537.542682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.630734 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.163 local terms energy: -135.054496 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -547.730963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.730963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594600 (E_RNA) where: Base-Base interactions energy: -400.912 where: short stacking energy: -145.729 Base-Backbone interact. energy: -1.448 local terms energy: -146.234441 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -542.021314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.618312 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -140.266 Base-Backbone interact. energy: 6.432 local terms energy: -143.866047 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -511.308592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.308592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.190227 (E_RNA) where: Base-Base interactions energy: -383.249 where: short stacking energy: -137.915 Base-Backbone interact. energy: 3.616 local terms energy: -133.557082 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -507.408693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.408693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.467680 (E_RNA) where: Base-Base interactions energy: -373.316 where: short stacking energy: -127.499 Base-Backbone interact. energy: -0.897 local terms energy: -135.254785 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.059 (S_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: 232 Temperature: 1.300000 Total energy: -484.446898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.446898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.628094 (E_RNA) where: Base-Base interactions energy: -366.040 where: short stacking energy: -136.045 Base-Backbone interact. energy: -0.090 local terms energy: -122.498940 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 4.181 (S_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: 232 Temperature: 1.350000 Total energy: -363.536639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.536639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.325452 (E_RNA) where: Base-Base interactions energy: -262.988 where: short stacking energy: -93.429 Base-Backbone interact. energy: -0.540 local terms energy: -110.797404 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -595.055847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.055847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.102621 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -163.297 Base-Backbone interact. energy: -0.001 local terms energy: -162.378700 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -597.435361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.556711 (E_RNA) where: Base-Base interactions energy: -425.482 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.042 local terms energy: -172.032630 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -553.447230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.447230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.986217 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -140.862 Base-Backbone interact. energy: -1.278 local terms energy: -153.785059 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -561.112736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.112736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.782632 (E_RNA) where: Base-Base interactions energy: -414.605 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.558 local terms energy: -146.619548 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -42.396 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -554.435799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.971060 (E_RNA) where: Base-Base interactions energy: -410.491 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.357 local terms energy: -144.123017 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -516.109372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.109372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541097 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -135.954 Base-Backbone interact. energy: 0.152 local terms energy: -146.862481 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -40.920 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -535.197852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.197852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.595716 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -145.840 Base-Backbone interact. energy: 0.816 local terms energy: -144.840727 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -507.569112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.569112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.124851 (E_RNA) where: Base-Base interactions energy: -378.605 where: short stacking energy: -134.691 Base-Backbone interact. energy: 6.217 local terms energy: -136.737013 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.556 (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: 3 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -476.821228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.821228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.202790 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -130.501 Base-Backbone interact. energy: 0.019 local terms energy: -115.136124 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 2.382 (S_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: 233 Temperature: 1.350000 Total energy: -381.400993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.400993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072825 (E_RNA) where: Base-Base interactions energy: -285.726 where: short stacking energy: -92.318 Base-Backbone interact. energy: -1.346 local terms energy: -105.000417 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 10.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -597.597087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.597087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.844169 (E_RNA) where: Base-Base interactions energy: -440.120 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.009 local terms energy: -157.715293 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -597.790739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.790739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.069880 (E_RNA) where: Base-Base interactions energy: -433.158 where: short stacking energy: -169.024 Base-Backbone interact. energy: -0.238 local terms energy: -164.674050 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -555.718897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.718897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.477273 (E_RNA) where: Base-Base interactions energy: -412.512 where: short stacking energy: -150.567 Base-Backbone interact. energy: -1.656 local terms energy: -143.308882 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -42.838 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -547.277168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.277168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.842154 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -142.105 Base-Backbone interact. energy: 1.310 local terms energy: -150.873628 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -544.993048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.993048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.354995 (E_RNA) where: Base-Base interactions energy: -406.247 where: short stacking energy: -138.591 Base-Backbone interact. energy: -0.070 local terms energy: -139.038275 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -534.528632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.528632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.272797 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -144.246 Base-Backbone interact. energy: -1.221 local terms energy: -134.607040 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -518.088680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.088680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967604 (E_RNA) where: Base-Base interactions energy: -383.587 where: short stacking energy: -144.932 Base-Backbone interact. energy: -0.589 local terms energy: -137.791308 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -513.581088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.581088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.753968 (E_RNA) where: Base-Base interactions energy: -385.260 where: short stacking energy: -133.660 Base-Backbone interact. energy: -0.824 local terms energy: -128.670032 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.173 (S_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: 234 Temperature: 1.300000 Total energy: -463.223882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.223882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.371423 (E_RNA) where: Base-Base interactions energy: -350.248 where: short stacking energy: -129.696 Base-Backbone interact. energy: -0.389 local terms energy: -117.734248 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -29.683 Dist. restrs. and SS energy: 5.148 (S_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: 234 Temperature: 1.350000 Total energy: -378.639420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.639420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.061361 (E_RNA) where: Base-Base interactions energy: -287.475 where: short stacking energy: -104.777 Base-Backbone interact. energy: -0.714 local terms energy: -102.285289 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 10.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -598.358434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.358434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.512842 (E_RNA) where: Base-Base interactions energy: -436.387 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.001 local terms energy: -162.124829 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.776922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.776922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966386 (E_RNA) where: Base-Base interactions energy: -433.169 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.001 local terms energy: -171.796632 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -549.653607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.653607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.400536 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -133.503 Base-Backbone interact. energy: 1.985 local terms energy: -156.576003 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -546.627993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.938446 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -148.009 Base-Backbone interact. energy: -0.222 local terms energy: -135.696679 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -540.439869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.322429 (E_RNA) where: Base-Base interactions energy: -401.254 where: short stacking energy: -148.150 Base-Backbone interact. energy: 0.086 local terms energy: -141.154723 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -540.702134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.702134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.795697 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -141.777 Base-Backbone interact. energy: -1.026 local terms energy: -147.522987 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -40.156 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -527.174728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.174728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.529833 (E_RNA) where: Base-Base interactions energy: -398.639 where: short stacking energy: -140.015 Base-Backbone interact. energy: 2.350 local terms energy: -131.240560 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -504.561376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.561376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.106040 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -127.932 Base-Backbone interact. energy: -0.307 local terms energy: -123.235426 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -504.581790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.581790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753031 (E_RNA) where: Base-Base interactions energy: -382.439 where: short stacking energy: -139.959 Base-Backbone interact. energy: -1.099 local terms energy: -122.214799 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.171 (S_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: 235 Temperature: 1.350000 Total energy: -394.901578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.901578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.565920 (E_RNA) where: Base-Base interactions energy: -294.808 where: short stacking energy: -95.768 Base-Backbone interact. energy: -2.501 local terms energy: -103.355116 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -602.899305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.899305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.030733 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.002 local terms energy: -169.510228 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -602.898541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.898541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.126316 (E_RNA) where: Base-Base interactions energy: -437.474 where: short stacking energy: -161.786 Base-Backbone interact. energy: 0.263 local terms energy: -165.916168 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -538.721717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.721717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.430182 (E_RNA) where: Base-Base interactions energy: -390.071 where: short stacking energy: -144.104 Base-Backbone interact. energy: -2.425 local terms energy: -148.933993 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 2.708 (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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -542.205640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.205640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855570 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -139.075 Base-Backbone interact. energy: -1.482 local terms energy: -136.317321 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -547.905462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.905462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.290005 (E_RNA) where: Base-Base interactions energy: -403.596 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.190 local terms energy: -144.503914 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -537.024169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.024169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708594 (E_RNA) where: Base-Base interactions energy: -394.960 where: short stacking energy: -145.036 Base-Backbone interact. energy: 0.274 local terms energy: -143.022296 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -525.394737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.394737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.724841 (E_RNA) where: Base-Base interactions energy: -384.228 where: short stacking energy: -127.331 Base-Backbone interact. energy: -0.422 local terms energy: -141.074248 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -499.542509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.542509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.263577 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -134.669 Base-Backbone interact. energy: 1.362 local terms energy: -129.408250 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -508.627278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.627278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.606106 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -135.131 Base-Backbone interact. energy: 0.879 local terms energy: -127.529397 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.979 (S_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: 236 Temperature: 1.350000 Total energy: -408.917378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.917378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.383309 (E_RNA) where: Base-Base interactions energy: -301.315 where: short stacking energy: -106.255 Base-Backbone interact. energy: -1.260 local terms energy: -115.808364 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -600.542489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.629462 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.001 local terms energy: -162.132264 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -596.988137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.988137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153646 (E_RNA) where: Base-Base interactions energy: -431.514 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.003 local terms energy: -165.637018 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -542.313501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.313501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.762063 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -139.456 Base-Backbone interact. energy: -0.053 local terms energy: -141.479029 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -568.519477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.052463 (E_RNA) where: Base-Base interactions energy: -423.647 where: short stacking energy: -158.746 Base-Backbone interact. energy: 0.824 local terms energy: -146.229834 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -520.369121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.369121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.291805 (E_RNA) where: Base-Base interactions energy: -392.249 where: short stacking energy: -144.171 Base-Backbone interact. energy: 6.021 local terms energy: -135.064097 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.923 (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: 237 Temperature: 1.150000 Total energy: -527.051272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.235242 (E_RNA) where: Base-Base interactions energy: -384.668 where: short stacking energy: -131.862 Base-Backbone interact. energy: 1.256 local terms energy: -144.822968 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -522.282603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.282603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.079322 (E_RNA) where: Base-Base interactions energy: -390.390 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.269 local terms energy: -132.420933 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -41.628 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -506.729014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.729014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.070574 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.961 local terms energy: -132.549617 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -484.385394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.385394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.003400 (E_RNA) where: Base-Base interactions energy: -362.317 where: short stacking energy: -130.240 Base-Backbone interact. energy: 0.225 local terms energy: -124.432086 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -371.258104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.258104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.213770 (E_RNA) where: Base-Base interactions energy: -278.228 where: short stacking energy: -106.518 Base-Backbone interact. energy: -1.246 local terms energy: -110.739628 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 18.956 (S_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: 238 Temperature: 0.900000 Total energy: -604.530355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.744854 (E_RNA) where: Base-Base interactions energy: -436.964 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.001 local terms energy: -167.779193 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -602.014476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.014476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252638 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.008 local terms energy: -171.803234 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -561.720747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180141 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -157.174 Base-Backbone interact. energy: 0.187 local terms energy: -138.260802 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -542.386061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.386061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.927976 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -149.583 Base-Backbone interact. energy: -2.006 local terms energy: -141.856910 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -533.099261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.099261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.186338 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.926 local terms energy: -140.151525 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -525.496937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377603 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -138.504 Base-Backbone interact. energy: 1.636 local terms energy: -132.116914 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -523.508434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.508434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706322 (E_RNA) where: Base-Base interactions energy: -384.048 where: short stacking energy: -135.878 Base-Backbone interact. energy: 0.623 local terms energy: -141.281219 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -504.854436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.854436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.396070 (E_RNA) where: Base-Base interactions energy: -384.218 where: short stacking energy: -137.807 Base-Backbone interact. energy: 0.867 local terms energy: -124.045000 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -398.560477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.560477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.176217 (E_RNA) where: Base-Base interactions energy: -286.509 where: short stacking energy: -101.912 Base-Backbone interact. energy: 3.155 local terms energy: -125.822544 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -31.349 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: 10, replica: 3 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -471.935101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.935101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.452305 (E_RNA) where: Base-Base interactions energy: -352.875 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.536 local terms energy: -128.286643 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -30.829 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -604.903114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.903114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351429 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -168.193067 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -601.847116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.847116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.981496 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -158.679 Base-Backbone interact. energy: -0.001 local terms energy: -175.192552 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -564.075594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.075594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.700127 (E_RNA) where: Base-Base interactions energy: -418.325 where: short stacking energy: -150.845 Base-Backbone interact. energy: 3.303 local terms energy: -149.677983 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.625 (S_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: 239 Temperature: 1.050000 Total energy: -546.609039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.609039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.879886 (E_RNA) where: Base-Base interactions energy: -409.221 where: short stacking energy: -142.528 Base-Backbone interact. energy: 0.467 local terms energy: -138.126427 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -546.839624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669246 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -139.789 Base-Backbone interact. energy: -0.242 local terms energy: -142.965458 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -521.810052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.810052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.520950 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -135.061 Base-Backbone interact. energy: 0.499 local terms energy: -140.183792 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -514.529816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.529816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.445991 (E_RNA) where: Base-Base interactions energy: -376.302 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.502 local terms energy: -141.642073 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -516.412726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.412726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.547955 (E_RNA) where: Base-Base interactions energy: -376.024 where: short stacking energy: -139.939 Base-Backbone interact. energy: -1.087 local terms energy: -142.436344 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 3.135 (S_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: 239 Temperature: 1.300000 Total energy: -401.851158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.851158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.975227 (E_RNA) where: Base-Base interactions energy: -310.203 where: short stacking energy: -111.609 Base-Backbone interact. energy: -0.290 local terms energy: -99.482388 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 8.124 (S_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: 239 Temperature: 1.350000 Total energy: -487.717269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.717269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.762192 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -139.318 Base-Backbone interact. energy: 0.540 local terms energy: -116.485182 where: bonds (distance) C4'-P energy: -12.337 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -597.653218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.653218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869498 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.001 local terms energy: -160.827149 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -597.906784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.906784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047754 (E_RNA) where: Base-Base interactions energy: -433.697 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.000 local terms energy: -164.350162 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -562.546037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.546037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911046 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -150.231 Base-Backbone interact. energy: -2.652 local terms energy: -152.092942 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -556.877150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173345 (E_RNA) where: Base-Base interactions energy: -407.588 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.380 local terms energy: -149.205271 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -552.079251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.079251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.787402 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -147.785 Base-Backbone interact. energy: -0.184 local terms energy: -145.371266 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -503.214102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.214102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.616276 (E_RNA) where: Base-Base interactions energy: -367.118 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.529 local terms energy: -136.969382 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -515.427449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.874461 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -139.768 Base-Backbone interact. energy: 0.047 local terms energy: -138.274558 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 2.447 (S_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: 240 Temperature: 1.250000 Total energy: -505.109172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.109172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.160276 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -135.519 Base-Backbone interact. energy: -0.305 local terms energy: -122.106644 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -474.596068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.596068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.524917 (E_RNA) where: Base-Base interactions energy: -350.224 where: short stacking energy: -119.498 Base-Backbone interact. energy: -1.543 local terms energy: -124.087922 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -416.995233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.995233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.217335 (E_RNA) where: Base-Base interactions energy: -315.935 where: short stacking energy: -114.663 Base-Backbone interact. energy: -0.992 local terms energy: -111.290917 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.209715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.209715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.270756 (E_RNA) where: Base-Base interactions energy: -434.773 where: short stacking energy: -158.155 Base-Backbone interact. energy: -1.167 local terms energy: -166.331077 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -52.002 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -607.850084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.850084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.944626 (E_RNA) where: Base-Base interactions energy: -443.910 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.002 local terms energy: -164.032687 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -559.559789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.559789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.942041 (E_RNA) where: Base-Base interactions energy: -411.705 where: short stacking energy: -152.077 Base-Backbone interact. energy: -2.674 local terms energy: -146.563537 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -26.252 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -566.230183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.230183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.509605 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -141.600 Base-Backbone interact. energy: -0.649 local terms energy: -154.222572 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -535.831177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.831177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.713730 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -133.902 Base-Backbone interact. energy: -1.013 local terms energy: -149.335237 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -517.399119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.399119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.971955 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -135.899 Base-Backbone interact. energy: 3.045 local terms energy: -130.614380 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -524.535614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.535614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.791063 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -136.267 Base-Backbone interact. energy: 2.647 local terms energy: -125.765907 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -493.289256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.916550 (E_RNA) where: Base-Base interactions energy: -363.448 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.590 local terms energy: -132.878516 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -504.753211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.753211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.439968 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -142.685 Base-Backbone interact. energy: 3.502 local terms energy: -129.170597 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 1.687 (S_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: 241 Temperature: 1.350000 Total energy: -384.864721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.864721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.855090 (E_RNA) where: Base-Base interactions energy: -301.185 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.878 local terms energy: -91.791432 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 8.990 (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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -595.011417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.011417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350754 (E_RNA) where: Base-Base interactions energy: -426.937 where: short stacking energy: -159.547 Base-Backbone interact. energy: -0.002 local terms energy: -168.412381 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -608.681334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.681334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.974697 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.198 local terms energy: -159.171152 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -52.686 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -561.697503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.697503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417652 (E_RNA) where: Base-Base interactions energy: -410.462 where: short stacking energy: -146.178 Base-Backbone interact. energy: -1.310 local terms energy: -150.645690 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -547.405011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.405011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.143150 (E_RNA) where: Base-Base interactions energy: -411.016 where: short stacking energy: -147.688 Base-Backbone interact. energy: -0.284 local terms energy: -136.842427 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -547.201809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.201809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831212 (E_RNA) where: Base-Base interactions energy: -408.303 where: short stacking energy: -139.499 Base-Backbone interact. energy: 0.056 local terms energy: -139.584458 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -518.559006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.559006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.788787 (E_RNA) where: Base-Base interactions energy: -389.452 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.823 local terms energy: -131.514352 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -538.133394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.133394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.719472 (E_RNA) where: Base-Base interactions energy: -407.861 where: short stacking energy: -141.745 Base-Backbone interact. energy: 5.258 local terms energy: -136.116506 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -500.374357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.374357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.843544 (E_RNA) where: Base-Base interactions energy: -377.981 where: short stacking energy: -137.208 Base-Backbone interact. energy: 0.535 local terms energy: -124.396713 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 1.469 (S_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: -494.250804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.250804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.983655 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.555 local terms energy: -114.478559 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -397.645712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.980118 (E_RNA) where: Base-Base interactions energy: -302.989 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.198 local terms energy: -107.327761 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 12.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -597.987212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.987212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227039 (E_RNA) where: Base-Base interactions energy: -440.655 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.166 local terms energy: -157.405971 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -600.772576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.772576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876902 (E_RNA) where: Base-Base interactions energy: -436.081 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.000 local terms energy: -164.795395 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -52.068 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -561.586198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.586198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.646532 (E_RNA) where: Base-Base interactions energy: -414.501 where: short stacking energy: -144.053 Base-Backbone interact. energy: 1.263 local terms energy: -148.408479 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -549.760930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100298 (E_RNA) where: Base-Base interactions energy: -404.387 where: short stacking energy: -142.685 Base-Backbone interact. energy: -0.656 local terms energy: -145.057055 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -538.312510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.312510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056137 (E_RNA) where: Base-Base interactions energy: -395.586 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.306 local terms energy: -143.164128 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -37.590 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -527.236269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.236269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.724860 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -135.085 Base-Backbone interact. energy: 0.071 local terms energy: -140.444540 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -528.157732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.157732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.673299 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -138.427 Base-Backbone interact. energy: 0.502 local terms energy: -125.962024 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -499.940652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.940652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.454058 (E_RNA) where: Base-Base interactions energy: -380.324 where: short stacking energy: -138.717 Base-Backbone interact. energy: 0.164 local terms energy: -120.294816 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -503.083028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.083028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243482 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -138.109 Base-Backbone interact. energy: -0.790 local terms energy: -126.415778 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -404.092143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.092143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.920454 (E_RNA) where: Base-Base interactions energy: -298.168 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.627 local terms energy: -116.125925 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 10.828 (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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -592.462532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.462532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.742941 (E_RNA) where: Base-Base interactions energy: -439.182 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.015 local terms energy: -153.545493 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -598.551088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683812 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -163.726355 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -36.443 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -556.716691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.716691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.079748 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -141.470 Base-Backbone interact. energy: -0.620 local terms energy: -147.851673 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -561.410261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.200327 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -145.285 Base-Backbone interact. energy: 0.071 local terms energy: -148.707332 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.790 (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: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -536.450649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.450649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756849 (E_RNA) where: Base-Base interactions energy: -396.200 where: short stacking energy: -141.389 Base-Backbone interact. energy: -0.142 local terms energy: -140.414309 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -526.639269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.639269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.621768 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -139.418 Base-Backbone interact. energy: -0.418 local terms energy: -143.786206 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -528.430110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.918226 (E_RNA) where: Base-Base interactions energy: -388.241 where: short stacking energy: -142.600 Base-Backbone interact. energy: 0.478 local terms energy: -142.155153 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -510.443933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.443933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.712170 (E_RNA) where: Base-Base interactions energy: -371.399 where: short stacking energy: -135.264 Base-Backbone interact. energy: -1.259 local terms energy: -142.053594 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -509.091511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.091511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.677473 (E_RNA) where: Base-Base interactions energy: -371.281 where: short stacking energy: -136.265 Base-Backbone interact. energy: -0.100 local terms energy: -140.296464 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 2.586 (S_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: 244 Temperature: 1.350000 Total energy: -417.588894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.588894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.923126 (E_RNA) where: Base-Base interactions energy: -310.800 where: short stacking energy: -109.451 Base-Backbone interact. energy: -1.371 local terms energy: -114.240186 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -604.461465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.461465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.916689 (E_RNA) where: Base-Base interactions energy: -436.897 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.240 local terms energy: -167.779936 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -568.201339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.467326 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.071 local terms energy: -160.046453 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -586.492617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.492617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666465 (E_RNA) where: Base-Base interactions energy: -435.731 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.001 local terms energy: -151.382536 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -53.423 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -538.739339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.826191 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -147.744 Base-Backbone interact. energy: 0.302 local terms energy: -137.276904 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -536.257818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.257818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.381488 (E_RNA) where: Base-Base interactions energy: -392.586 where: short stacking energy: -140.481 Base-Backbone interact. energy: -1.541 local terms energy: -143.253865 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -522.648235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.648235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.505661 (E_RNA) where: Base-Base interactions energy: -385.981 where: short stacking energy: -137.281 Base-Backbone interact. energy: 3.922 local terms energy: -141.446828 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -509.112221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.112221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229415 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -128.542 Base-Backbone interact. energy: 1.210 local terms energy: -134.675846 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -516.612862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.612862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.164718 (E_RNA) where: Base-Base interactions energy: -385.832 where: short stacking energy: -141.059 Base-Backbone interact. energy: 1.313 local terms energy: -135.646423 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 3.552 (S_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: 245 Temperature: 1.300000 Total energy: -466.488972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.488972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.262611 (E_RNA) where: Base-Base interactions energy: -338.811 where: short stacking energy: -126.036 Base-Backbone interact. energy: -0.671 local terms energy: -129.781230 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -378.014004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.543232 (E_RNA) where: Base-Base interactions energy: -288.177 where: short stacking energy: -102.140 Base-Backbone interact. energy: -1.453 local terms energy: -95.913078 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -8.114 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 7.529 (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: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -573.134285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.253176 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -147.343 Base-Backbone interact. energy: -0.281 local terms energy: -162.072647 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -35.889 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -591.739358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.739358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372449 (E_RNA) where: Base-Base interactions energy: -429.483 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.239 local terms energy: -162.650592 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -589.762226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.762226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948076 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.122 local terms energy: -159.969108 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -557.945195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.323028 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.273 local terms energy: -148.185506 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -533.937209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.937209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153386 (E_RNA) where: Base-Base interactions energy: -400.032 where: short stacking energy: -137.684 Base-Backbone interact. energy: -0.673 local terms energy: -135.448227 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 2.216 (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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -544.023798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539398 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -143.094 Base-Backbone interact. energy: 1.707 local terms energy: -135.993938 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.223 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -519.115561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.115561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.058903 (E_RNA) where: Base-Base interactions energy: -397.256 where: short stacking energy: -142.166 Base-Backbone interact. energy: 1.450 local terms energy: -124.252513 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -518.167222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.167222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.865086 (E_RNA) where: Base-Base interactions energy: -377.668 where: short stacking energy: -140.447 Base-Backbone interact. energy: 0.163 local terms energy: -142.360305 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -40.025 Dist. restrs. and SS energy: 1.698 (S_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: 246 Temperature: 1.300000 Total energy: -485.920440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.245295 (E_RNA) where: Base-Base interactions energy: -366.609 where: short stacking energy: -139.982 Base-Backbone interact. energy: 3.429 local terms energy: -127.064670 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 4.325 (S_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: 246 Temperature: 1.350000 Total energy: -384.568303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.568303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.962489 (E_RNA) where: Base-Base interactions energy: -278.553 where: short stacking energy: -96.272 Base-Backbone interact. energy: -1.314 local terms energy: -117.095435 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 12.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -568.347228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.347228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.837434 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.182 local terms energy: -149.075670 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -595.365123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.365123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.983775 (E_RNA) where: Base-Base interactions energy: -434.266 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.045 local terms energy: -161.672535 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -591.711319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.711319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.800758 (E_RNA) where: Base-Base interactions energy: -432.172 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.001 local terms energy: -159.627581 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -27.375 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -543.481104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.015736 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -142.973 Base-Backbone interact. energy: 1.897 local terms energy: -141.350194 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -40.010 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -540.044279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.044279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150968 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -142.209 Base-Backbone interact. energy: 2.481 local terms energy: -140.729789 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -542.263293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.263293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.653182 (E_RNA) where: Base-Base interactions energy: -403.750 where: short stacking energy: -142.121 Base-Backbone interact. energy: -1.767 local terms energy: -137.136600 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -518.648526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.648526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.117353 (E_RNA) where: Base-Base interactions energy: -375.633 where: short stacking energy: -136.666 Base-Backbone interact. energy: 0.013 local terms energy: -146.497545 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 3.469 (S_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: 247 Temperature: 1.250000 Total energy: -493.372523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.372523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.889182 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -128.728 Base-Backbone interact. energy: 1.516 local terms energy: -125.847188 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -518.828875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.828875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.452337 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -133.766 Base-Backbone interact. energy: -0.958 local terms energy: -127.799892 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -400.913216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.913216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.458156 (E_RNA) where: Base-Base interactions energy: -303.114 where: short stacking energy: -103.447 Base-Backbone interact. energy: -2.108 local terms energy: -105.236301 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 9.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -601.763300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.042202 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.002 local terms energy: -160.121097 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -570.251466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.188302 (E_RNA) where: Base-Base interactions energy: -419.994 where: short stacking energy: -159.209 Base-Backbone interact. energy: -1.567 local terms energy: -149.627284 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -40.769 Dist. restrs. and SS energy: 0.937 (S_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: 248 Temperature: 1.000000 Total energy: -590.732633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.732633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242251 (E_RNA) where: Base-Base interactions energy: -434.273 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.000 local terms energy: -156.968727 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -550.028052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.028052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861068 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -143.082 Base-Backbone interact. energy: -0.180 local terms energy: -145.203559 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -546.459067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.459067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.182058 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -142.365 Base-Backbone interact. energy: 0.132 local terms energy: -147.999799 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -529.773138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.773138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886021 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.906 local terms energy: -144.598354 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -514.131898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.131898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.565074 (E_RNA) where: Base-Base interactions energy: -386.473 where: short stacking energy: -140.638 Base-Backbone interact. energy: 2.206 local terms energy: -131.298380 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -39.496 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -513.584453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.584453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.453474 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -136.955 Base-Backbone interact. energy: 2.923 local terms energy: -137.290682 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -35.321 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -502.183704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.183704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.115067 (E_RNA) where: Base-Base interactions energy: -374.562 where: short stacking energy: -137.601 Base-Backbone interact. energy: 0.980 local terms energy: -129.532842 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -387.187031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.187031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.414783 (E_RNA) where: Base-Base interactions energy: -288.829 where: short stacking energy: -100.236 Base-Backbone interact. energy: -0.663 local terms energy: -112.922510 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -28.343 Dist. restrs. and SS energy: 15.228 (S_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: 249 Temperature: 0.900000 Total energy: -599.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.369783 (E_RNA) where: Base-Base interactions energy: -436.992 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -163.377185 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -598.906969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.164631 (E_RNA) where: Base-Base interactions energy: -433.540 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -165.622737 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -51.741 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -554.392392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.392392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.464728 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -151.378 Base-Backbone interact. energy: 0.351 local terms energy: -143.712470 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -542.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793915 (E_RNA) where: Base-Base interactions energy: -402.538 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.030 local terms energy: -140.226009 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -541.976699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.976699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812436 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -143.874 Base-Backbone interact. energy: 0.371 local terms energy: -143.005542 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -529.937272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.397541 (E_RNA) where: Base-Base interactions energy: -394.561 where: short stacking energy: -138.437 Base-Backbone interact. energy: 2.831 local terms energy: -139.667005 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -510.195489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.195489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570950 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -129.895 Base-Backbone interact. energy: -0.386 local terms energy: -130.838913 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -499.629128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.629128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.271279 (E_RNA) where: Base-Base interactions energy: -382.707 where: short stacking energy: -129.957 Base-Backbone interact. energy: 0.486 local terms energy: -118.049608 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -508.726125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.726125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.339175 (E_RNA) where: Base-Base interactions energy: -369.172 where: short stacking energy: -134.480 Base-Backbone interact. energy: 0.912 local terms energy: -142.079128 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -394.892311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.892311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.186856 (E_RNA) where: Base-Base interactions energy: -305.692 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.275 local terms energy: -99.219802 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 10.295 (S_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: 250 Temperature: 0.900000 Total energy: -614.337469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.337469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.479025 (E_RNA) where: Base-Base interactions energy: -440.615 where: short stacking energy: -166.882 Base-Backbone interact. energy: -0.001 local terms energy: -173.862192 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.704369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991181 (E_RNA) where: Base-Base interactions energy: -428.945 where: short stacking energy: -161.889 Base-Backbone interact. energy: -0.042 local terms energy: -164.004405 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -559.165222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.165222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.391541 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -146.960 Base-Backbone interact. energy: 1.481 local terms energy: -152.683171 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -545.775279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.775279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.029619 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -148.238 Base-Backbone interact. energy: 2.669 local terms energy: -135.957810 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -554.463331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140887 (E_RNA) where: Base-Base interactions energy: -409.865 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.866 local terms energy: -144.410361 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -525.579023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.579023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.770274 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.994 local terms energy: -136.768137 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -513.448986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.448986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.763941 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -142.653 Base-Backbone interact. energy: 1.909 local terms energy: -137.307190 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -503.121357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.121357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.071498 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -135.734 Base-Backbone interact. energy: 5.721 local terms energy: -139.372174 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.950 (S_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: 250 Temperature: 1.300000 Total energy: -502.415227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.415227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.712451 (E_RNA) where: Base-Base interactions energy: -369.546 where: short stacking energy: -134.851 Base-Backbone interact. energy: -0.354 local terms energy: -133.812945 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.297 (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: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -390.925770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.925770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.563063 (E_RNA) where: Base-Base interactions energy: -301.888 where: short stacking energy: -106.553 Base-Backbone interact. energy: 1.967 local terms energy: -100.642071 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -27.344 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: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -607.957561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.957561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.102813 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -165.155 Base-Backbone interact. energy: 0.480 local terms energy: -172.034931 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -35.848 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -593.304476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.304476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.476892 (E_RNA) where: Base-Base interactions energy: -441.955 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.004 local terms energy: -151.517792 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -564.629224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.629224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.181756 (E_RNA) where: Base-Base interactions energy: -413.947 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.136 local terms energy: -151.098164 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -40.694 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -553.961252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.961252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.864022 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -153.673 Base-Backbone interact. energy: 0.470 local terms energy: -151.238857 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -42.644 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -539.990981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.990981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.635953 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -148.087 Base-Backbone interact. energy: 0.932 local terms energy: -138.837060 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -516.387650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.387650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.337571 (E_RNA) where: Base-Base interactions energy: -386.680 where: short stacking energy: -140.131 Base-Backbone interact. energy: -0.307 local terms energy: -131.350111 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 1.950 (S_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: 251 Temperature: 1.200000 Total energy: -501.937650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.937650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.544196 (E_RNA) where: Base-Base interactions energy: -385.566 where: short stacking energy: -143.415 Base-Backbone interact. energy: 0.590 local terms energy: -118.567991 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -500.409038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.409038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.118115 (E_RNA) where: Base-Base interactions energy: -376.878 where: short stacking energy: -136.121 Base-Backbone interact. energy: -0.109 local terms energy: -125.130404 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -493.562504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.562504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.860200 (E_RNA) where: Base-Base interactions energy: -373.273 where: short stacking energy: -131.401 Base-Backbone interact. energy: 2.402 local terms energy: -124.989092 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 2.298 (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: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -373.717403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.717403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.300083 (E_RNA) where: Base-Base interactions energy: -290.111 where: short stacking energy: -104.023 Base-Backbone interact. energy: -0.356 local terms energy: -95.398746 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -608.138253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.138253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.452385 (E_RNA) where: Base-Base interactions energy: -436.236 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.280 local terms energy: -171.935762 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -28.783 tors. eta vs tors. theta energy: -52.484 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -588.382692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.382692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.777730 (E_RNA) where: Base-Base interactions energy: -433.000 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.034 local terms energy: -155.744031 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -557.305849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.305849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.453611 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.784 local terms energy: -147.340432 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -554.586655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.586655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.036626 (E_RNA) where: Base-Base interactions energy: -408.699 where: short stacking energy: -150.827 Base-Backbone interact. energy: -1.280 local terms energy: -145.881257 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -536.071316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571620 (E_RNA) where: Base-Base interactions energy: -391.604 where: short stacking energy: -131.814 Base-Backbone interact. energy: 0.439 local terms energy: -145.405902 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -526.530570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.530570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.074420 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -143.310 Base-Backbone interact. energy: -1.277 local terms energy: -136.474293 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -527.389342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.225511 (E_RNA) where: Base-Base interactions energy: -395.934 where: short stacking energy: -140.254 Base-Backbone interact. energy: 2.188 local terms energy: -134.479399 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -20.138 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -502.193747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.193747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.600558 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -140.142 Base-Backbone interact. energy: 0.945 local terms energy: -120.377174 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -512.753030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.753030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.888053 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -139.977 Base-Backbone interact. energy: 2.203 local terms energy: -132.739300 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -409.401447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.401447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.713847 (E_RNA) where: Base-Base interactions energy: -301.473 where: short stacking energy: -105.293 Base-Backbone interact. energy: 0.449 local terms energy: -115.689872 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 7.312 (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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.726195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.726195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.953499 (E_RNA) where: Base-Base interactions energy: -438.859 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.041 local terms energy: -167.593994 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -600.806880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.806880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.938996 (E_RNA) where: Base-Base interactions energy: -437.044 where: short stacking energy: -169.822 Base-Backbone interact. energy: -0.124 local terms energy: -163.770561 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -546.489816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.489816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.593447 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -145.011 Base-Backbone interact. energy: 2.481 local terms energy: -155.378551 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 1.104 (S_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: 253 Temperature: 1.050000 Total energy: -549.676780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.676780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331211 (E_RNA) where: Base-Base interactions energy: -409.055 where: short stacking energy: -142.405 Base-Backbone interact. energy: 1.939 local terms energy: -146.536070 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -536.174762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.174762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954423 (E_RNA) where: Base-Base interactions energy: -398.674 where: short stacking energy: -142.543 Base-Backbone interact. energy: -0.825 local terms energy: -138.454976 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 1.780 (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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -536.221335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.221335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.529705 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -147.024 Base-Backbone interact. energy: 5.647 local terms energy: -146.181217 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 3.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -522.734718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.734718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.581318 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -142.389 Base-Backbone interact. energy: -1.087 local terms energy: -132.859596 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -508.777712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.777712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.601108 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -136.353 Base-Backbone interact. energy: 1.756 local terms energy: -133.196369 where: bonds (distance) C4'-P energy: -31.446 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -483.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.070199 (E_RNA) where: Base-Base interactions energy: -366.054 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.015 local terms energy: -120.001872 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -401.149859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.149859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.287657 (E_RNA) where: Base-Base interactions energy: -294.532 where: short stacking energy: -109.792 Base-Backbone interact. energy: -0.626 local terms energy: -116.129369 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -28.098 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: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -604.217524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.217524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350592 (E_RNA) where: Base-Base interactions energy: -443.551 where: short stacking energy: -173.560 Base-Backbone interact. energy: -0.004 local terms energy: -160.795160 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -51.431 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -599.744665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.008042 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.003 local terms energy: -165.321199 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -561.726676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064853 (E_RNA) where: Base-Base interactions energy: -411.995 where: short stacking energy: -155.898 Base-Backbone interact. energy: -1.345 local terms energy: -148.724820 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -553.927351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.927351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410577 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -143.473 Base-Backbone interact. energy: -0.336 local terms energy: -156.412856 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -541.770896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.770896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.063556 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -146.033 Base-Backbone interact. energy: -1.815 local terms energy: -135.680953 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -529.952470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.952470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.010849 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -143.047 Base-Backbone interact. energy: 1.120 local terms energy: -138.461024 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -491.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.192218 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -136.001 Base-Backbone interact. energy: -0.581 local terms energy: -124.978917 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -498.171602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.171602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.454724 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -135.042 Base-Backbone interact. energy: 0.848 local terms energy: -145.309941 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 3.283 (S_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: 254 Temperature: 1.300000 Total energy: -526.071677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.071677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.836993 (E_RNA) where: Base-Base interactions energy: -393.353 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.660 local terms energy: -134.823553 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 2.765 (S_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: 254 Temperature: 1.350000 Total energy: -415.572825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.572825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.780111 (E_RNA) where: Base-Base interactions energy: -314.433 where: short stacking energy: -114.949 Base-Backbone interact. energy: 5.036 local terms energy: -119.382306 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -31.405 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: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -602.411016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.411016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.665484 (E_RNA) where: Base-Base interactions energy: -440.545 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.002 local terms energy: -162.205816 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -568.871753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405867 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -150.435 Base-Backbone interact. energy: -1.298 local terms energy: -156.585493 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -586.416906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.416906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.910411 (E_RNA) where: Base-Base interactions energy: -430.526 where: short stacking energy: -168.180 Base-Backbone interact. energy: -0.577 local terms energy: -155.807327 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -554.081289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.280184 (E_RNA) where: Base-Base interactions energy: -406.944 where: short stacking energy: -150.325 Base-Backbone interact. energy: 1.114 local terms energy: -149.449974 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -40.653 Dist. restrs. and SS energy: 1.199 (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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -532.743252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.743252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.472372 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -143.666 Base-Backbone interact. energy: 0.568 local terms energy: -137.151695 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -540.029433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.029433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.433094 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -131.700 Base-Backbone interact. energy: 0.386 local terms energy: -139.258805 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -475.444479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.444479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.940207 (E_RNA) where: Base-Base interactions energy: -345.675 where: short stacking energy: -121.317 Base-Backbone interact. energy: 0.243 local terms energy: -136.508808 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -39.559 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: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -532.652993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.652993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.124482 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.136 local terms energy: -138.280705 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 1.471 (S_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: 255 Temperature: 1.300000 Total energy: -481.484712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.484712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.996562 (E_RNA) where: Base-Base interactions energy: -357.304 where: short stacking energy: -127.851 Base-Backbone interact. energy: -1.175 local terms energy: -126.517120 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 3.512 (S_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: 255 Temperature: 1.350000 Total energy: -421.015601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.015601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.390201 (E_RNA) where: Base-Base interactions energy: -306.584 where: short stacking energy: -110.403 Base-Backbone interact. energy: -1.035 local terms energy: -119.275482 where: bonds (distance) C4'-P energy: -29.884 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 5.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -600.257570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.257570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.712218 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.124 local terms energy: -165.684421 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -564.394200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.355067 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -157.889 Base-Backbone interact. energy: 1.893 local terms energy: -147.863251 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -555.238528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.535830 (E_RNA) where: Base-Base interactions energy: -412.205 where: short stacking energy: -150.214 Base-Backbone interact. energy: 2.940 local terms energy: -147.270622 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -39.882 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -582.524875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.524875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179481 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.000 local terms energy: -167.141612 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -538.843693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.843693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833292 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -147.282 Base-Backbone interact. energy: 1.451 local terms energy: -149.548680 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -42.363 Dist. restrs. and SS energy: 0.990 (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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -527.840523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.840523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449224 (E_RNA) where: Base-Base interactions energy: -382.189 where: short stacking energy: -137.375 Base-Backbone interact. energy: -0.557 local terms energy: -147.703037 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 2.609 (S_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: 256 Temperature: 1.200000 Total energy: -523.062285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.062285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.218739 (E_RNA) where: Base-Base interactions energy: -393.008 where: short stacking energy: -142.509 Base-Backbone interact. energy: 0.379 local terms energy: -131.589893 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -473.185097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.185097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.727976 (E_RNA) where: Base-Base interactions energy: -348.539 where: short stacking energy: -130.708 Base-Backbone interact. energy: -1.553 local terms energy: -126.635404 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 3.543 (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: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -493.657178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.657178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.712310 (E_RNA) where: Base-Base interactions energy: -362.941 where: short stacking energy: -130.171 Base-Backbone interact. energy: -1.571 local terms energy: -130.200401 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 1.055 (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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -391.719919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.719919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.291328 (E_RNA) where: Base-Base interactions energy: -301.843 where: short stacking energy: -107.915 Base-Backbone interact. energy: -1.821 local terms energy: -97.627807 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 9.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -599.239591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.239591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.657943 (E_RNA) where: Base-Base interactions energy: -437.331 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.002 local terms energy: -162.324248 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -567.723011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404034 (E_RNA) where: Base-Base interactions energy: -417.777 where: short stacking energy: -148.939 Base-Backbone interact. energy: 1.496 local terms energy: -152.122875 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -557.063127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.063127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986868 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -149.569 Base-Backbone interact. energy: 3.820 local terms energy: -152.521563 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -582.397011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.397011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145344 (E_RNA) where: Base-Base interactions energy: -425.068 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.004 local terms energy: -158.073367 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -538.471213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837791 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -147.789 Base-Backbone interact. energy: 2.530 local terms energy: -129.661155 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -521.573358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.573358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.929896 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -143.959 Base-Backbone interact. energy: -1.239 local terms energy: -136.454186 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -523.934205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.934205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.463843 (E_RNA) where: Base-Base interactions energy: -379.191 where: short stacking energy: -136.031 Base-Backbone interact. energy: -0.889 local terms energy: -144.384087 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -486.756468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.756468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.152548 (E_RNA) where: Base-Base interactions energy: -366.341 where: short stacking energy: -125.975 Base-Backbone interact. energy: -0.641 local terms energy: -121.170117 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -484.120509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.120509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.637219 (E_RNA) where: Base-Base interactions energy: -368.781 where: short stacking energy: -129.473 Base-Backbone interact. energy: 1.227 local terms energy: -119.083466 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -29.476 Dist. restrs. and SS energy: 2.517 (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: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -394.025694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.025694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.895514 (E_RNA) where: Base-Base interactions energy: -302.553 where: short stacking energy: -103.396 Base-Backbone interact. energy: 2.467 local terms energy: -99.809046 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -25.826 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -603.016359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.016359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.115834 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.000 local terms energy: -166.511041 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -560.357651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205535 (E_RNA) where: Base-Base interactions energy: -409.290 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.560 local terms energy: -151.664105 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -590.462119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.462119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704748 (E_RNA) where: Base-Base interactions energy: -432.256 where: short stacking energy: -167.951 Base-Backbone interact. energy: -0.000 local terms energy: -158.447973 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -566.285581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.285581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.985906 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -153.714 Base-Backbone interact. energy: 1.864 local terms energy: -151.100632 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -528.816953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.816953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.682308 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.151 local terms energy: -134.266440 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -41.301 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -520.142487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.887116 (E_RNA) where: Base-Base interactions energy: -381.763 where: short stacking energy: -137.119 Base-Backbone interact. energy: 1.159 local terms energy: -140.283546 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.745 (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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -513.025075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.025075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.245911 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -129.418 Base-Backbone interact. energy: 0.844 local terms energy: -147.705705 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -495.339486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.339486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.770113 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -134.689 Base-Backbone interact. energy: -1.249 local terms energy: -131.116186 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -462.009962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.009962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.482659 (E_RNA) where: Base-Base interactions energy: -345.110 where: short stacking energy: -131.355 Base-Backbone interact. energy: -0.312 local terms energy: -126.060145 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 9.473 (S_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: 258 Temperature: 1.350000 Total energy: -356.106234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.106234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.624011 (E_RNA) where: Base-Base interactions energy: -259.816 where: short stacking energy: -92.209 Base-Backbone interact. energy: -0.936 local terms energy: -106.014186 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -601.555935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802801 (E_RNA) where: Base-Base interactions energy: -446.324 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.000 local terms energy: -155.478038 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -595.001708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.001708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.162125 (E_RNA) where: Base-Base interactions energy: -439.562 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.041 local terms energy: -155.558756 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -553.549174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.549174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129775 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -141.387 Base-Backbone interact. energy: -1.259 local terms energy: -147.836338 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -558.892317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.089100 (E_RNA) where: Base-Base interactions energy: -412.988 where: short stacking energy: -146.393 Base-Backbone interact. energy: -1.948 local terms energy: -145.152556 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -535.794384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.932134 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.949 local terms energy: -143.628953 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -515.196023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.196023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.743553 (E_RNA) where: Base-Base interactions energy: -386.095 where: short stacking energy: -144.243 Base-Backbone interact. energy: -1.480 local terms energy: -130.168971 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -531.557992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.557992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.920534 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -135.549 Base-Backbone interact. energy: 0.321 local terms energy: -141.879683 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -487.510413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.510413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718470 (E_RNA) where: Base-Base interactions energy: -363.407 where: short stacking energy: -133.241 Base-Backbone interact. energy: -0.605 local terms energy: -126.706429 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 3.208 (S_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: 259 Temperature: 1.300000 Total energy: -498.537646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.537646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.866061 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -132.837 Base-Backbone interact. energy: 0.931 local terms energy: -126.121829 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 4.328 (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: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -371.498736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.498736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.823358 (E_RNA) where: Base-Base interactions energy: -276.228 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.959 local terms energy: -102.570131 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -20.351 Dist. restrs. and SS energy: 7.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -593.669269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.669269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.795107 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.001 local terms energy: -163.347760 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -585.775338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012913 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -166.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.184818 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -555.089060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.089060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.596305 (E_RNA) where: Base-Base interactions energy: -416.226 where: short stacking energy: -147.330 Base-Backbone interact. energy: 1.125 local terms energy: -140.495158 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -565.125401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.125401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716098 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -148.792 Base-Backbone interact. energy: 0.574 local terms energy: -151.891152 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -526.263996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.263996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.594827 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -142.671 Base-Backbone interact. energy: -1.177 local terms energy: -132.615199 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -523.883230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.883230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.622567 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -138.192 Base-Backbone interact. energy: -1.765 local terms energy: -140.869714 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 2.739 (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: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -501.662951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.662951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.094704 (E_RNA) where: Base-Base interactions energy: -368.728 where: short stacking energy: -129.981 Base-Backbone interact. energy: -0.403 local terms energy: -133.963307 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -491.790372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.790372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.922092 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.110 local terms energy: -118.877568 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -487.300959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469842 (E_RNA) where: Base-Base interactions energy: -375.084 where: short stacking energy: -133.689 Base-Backbone interact. energy: -0.296 local terms energy: -115.090124 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 3.169 (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: 260 Temperature: 1.350000 Total energy: -372.016371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.016371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.059539 (E_RNA) where: Base-Base interactions energy: -277.223 where: short stacking energy: -96.020 Base-Backbone interact. energy: 6.795 local terms energy: -114.840092 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -18.021 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 13.043 (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: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -599.741906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.741906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.855201 (E_RNA) where: Base-Base interactions energy: -431.246 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.002 local terms energy: -168.607285 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -592.055204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.055204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.141440 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.001 local terms energy: -154.929482 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -560.753873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.753873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.878865 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -143.375 Base-Backbone interact. energy: 0.678 local terms energy: -150.220924 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -557.565755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.764821 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -149.178 Base-Backbone interact. energy: -0.786 local terms energy: -152.256258 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -527.680931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.232207 (E_RNA) where: Base-Base interactions energy: -395.322 where: short stacking energy: -143.781 Base-Backbone interact. energy: -1.310 local terms energy: -134.599633 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -527.049704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.474301 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -140.331 Base-Backbone interact. energy: -0.586 local terms energy: -137.600184 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -532.016682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.959998 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -139.836 Base-Backbone interact. energy: -0.916 local terms energy: -139.550803 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -489.276410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.276410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.096953 (E_RNA) where: Base-Base interactions energy: -362.114 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.861 local terms energy: -128.121227 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -497.574655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.574655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436334 (E_RNA) where: Base-Base interactions energy: -367.545 where: short stacking energy: -133.673 Base-Backbone interact. energy: 2.464 local terms energy: -133.354487 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.862 (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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -367.547756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.547756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.882629 (E_RNA) where: Base-Base interactions energy: -279.241 where: short stacking energy: -95.564 Base-Backbone interact. energy: -1.289 local terms energy: -99.598468 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 10.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -601.385470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.477005 (E_RNA) where: Base-Base interactions energy: -432.222 where: short stacking energy: -164.858 Base-Backbone interact. energy: -0.197 local terms energy: -169.057378 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -590.895864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.976489 (E_RNA) where: Base-Base interactions energy: -430.216 where: short stacking energy: -159.479 Base-Backbone interact. energy: -0.575 local terms energy: -160.186281 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -560.212192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.463976 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.152 local terms energy: -145.947597 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -551.465916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.465916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677801 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -142.749 Base-Backbone interact. energy: -1.082 local terms energy: -151.522630 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -533.116178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.116178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.809032 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -142.413 Base-Backbone interact. energy: 1.001 local terms energy: -146.526356 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -527.058097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.058097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.708105 (E_RNA) where: Base-Base interactions energy: -384.769 where: short stacking energy: -139.832 Base-Backbone interact. energy: -1.606 local terms energy: -143.332920 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -507.337491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.337491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.457447 (E_RNA) where: Base-Base interactions energy: -378.196 where: short stacking energy: -129.959 Base-Backbone interact. energy: 1.750 local terms energy: -132.012035 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -479.011866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.011866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.429515 (E_RNA) where: Base-Base interactions energy: -359.313 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.931 local terms energy: -120.185220 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 1.418 (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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -501.778547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.778547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.812910 (E_RNA) where: Base-Base interactions energy: -371.241 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.483 local terms energy: -131.088225 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -357.419092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.419092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.163427 (E_RNA) where: Base-Base interactions energy: -264.367 where: short stacking energy: -95.290 Base-Backbone interact. energy: -0.968 local terms energy: -100.889703 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -23.743 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.911562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.160986 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -164.066097 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -595.386697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.386697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.514453 (E_RNA) where: Base-Base interactions energy: -429.759 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.001 local terms energy: -165.754217 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -556.528037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.528037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.186108 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -150.293 Base-Backbone interact. energy: 0.018 local terms energy: -144.328573 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -534.995222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.995222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.448987 (E_RNA) where: Base-Base interactions energy: -393.433 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.686 local terms energy: -143.329660 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 2.454 (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: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -547.892042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.105602 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -151.550 Base-Backbone interact. energy: 0.981 local terms energy: -133.253142 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -535.966352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.966352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.852299 (E_RNA) where: Base-Base interactions energy: -390.946 where: short stacking energy: -140.616 Base-Backbone interact. energy: -1.470 local terms energy: -144.435745 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -507.385549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.385549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234918 (E_RNA) where: Base-Base interactions energy: -390.676 where: short stacking energy: -136.711 Base-Backbone interact. energy: 0.518 local terms energy: -119.076831 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -512.082155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.210860 (E_RNA) where: Base-Base interactions energy: -372.504 where: short stacking energy: -131.214 Base-Backbone interact. energy: -0.484 local terms energy: -141.222075 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -508.279100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.279100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.992864 (E_RNA) where: Base-Base interactions energy: -380.959 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.107 local terms energy: -127.926120 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -366.700335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.700335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.883278 (E_RNA) where: Base-Base interactions energy: -276.167 where: short stacking energy: -100.037 Base-Backbone interact. energy: 0.109 local terms energy: -106.951123 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 16.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -604.786357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.786357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.170094 (E_RNA) where: Base-Base interactions energy: -440.156 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.282 local terms energy: -164.732167 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -591.693020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.134701 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -158.787 Base-Backbone interact. energy: -0.006 local terms energy: -168.727093 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -544.425945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.425945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774359 (E_RNA) where: Base-Base interactions energy: -401.307 where: short stacking energy: -145.640 Base-Backbone interact. energy: 0.924 local terms energy: -145.391896 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -546.602678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.602678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.713392 (E_RNA) where: Base-Base interactions energy: -412.010 where: short stacking energy: -151.397 Base-Backbone interact. energy: 1.255 local terms energy: -136.958427 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -539.697333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.697333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.367365 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -146.190 Base-Backbone interact. energy: 0.213 local terms energy: -129.232477 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -521.928973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.928973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.150727 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -147.734 Base-Backbone interact. energy: 3.900 local terms energy: -137.302986 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -517.808357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.808357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.600340 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -135.239 Base-Backbone interact. energy: -0.981 local terms energy: -141.977480 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -524.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.310388 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -133.292 Base-Backbone interact. energy: -0.742 local terms energy: -136.526117 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -485.682514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.682514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.065878 (E_RNA) where: Base-Base interactions energy: -359.997 where: short stacking energy: -137.129 Base-Backbone interact. energy: 3.132 local terms energy: -130.200972 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -345.395304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.395304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.597003 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -94.426 Base-Backbone interact. energy: -0.997 local terms energy: -106.279980 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -601.221001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.221001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.354161 (E_RNA) where: Base-Base interactions energy: -435.830 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.002 local terms energy: -165.521588 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -52.587 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -594.439027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.439027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.633130 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.004 local terms energy: -167.649997 where: bonds (distance) C4'-P energy: -33.260 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -539.075571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.075571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.947929 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -141.595 Base-Backbone interact. energy: 0.929 local terms energy: -142.671234 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -546.367943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.367943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.319624 (E_RNA) where: Base-Base interactions energy: -405.727 where: short stacking energy: -141.210 Base-Backbone interact. energy: 2.882 local terms energy: -145.302904 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -530.440436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.440436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.911969 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -143.595 Base-Backbone interact. energy: 0.093 local terms energy: -134.167539 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 1.472 (S_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: 265 Temperature: 1.150000 Total energy: -528.233656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.097287 (E_RNA) where: Base-Base interactions energy: -395.761 where: short stacking energy: -142.288 Base-Backbone interact. energy: 2.159 local terms energy: -136.494872 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 1.864 (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: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -510.394149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.394149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.497736 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -138.110 Base-Backbone interact. energy: 1.262 local terms energy: -143.763010 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -492.649381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.649381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.636791 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -142.976 Base-Backbone interact. energy: -0.916 local terms energy: -116.689645 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -497.468699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.468699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.806040 (E_RNA) where: Base-Base interactions energy: -367.255 where: short stacking energy: -130.188 Base-Backbone interact. energy: 0.017 local terms energy: -135.799130 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -359.859801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.859801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.274643 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -96.215 Base-Backbone interact. energy: 0.929 local terms energy: -112.904226 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 10.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -601.463666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.463666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.669355 (E_RNA) where: Base-Base interactions energy: -433.733 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.000 local terms energy: -167.936433 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -593.338380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474449 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.001 local terms energy: -164.015506 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -559.265285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.265285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719068 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -148.434 Base-Backbone interact. energy: 1.053 local terms energy: -149.647200 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -548.828314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.828314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190374 (E_RNA) where: Base-Base interactions energy: -402.319 where: short stacking energy: -143.711 Base-Backbone interact. energy: -0.075 local terms energy: -147.075471 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -527.289959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.289959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.968305 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -136.658 Base-Backbone interact. energy: 0.379 local terms energy: -138.159315 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -523.013708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.013708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.170508 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -127.418 Base-Backbone interact. energy: 0.884 local terms energy: -141.083581 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -526.262736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.262736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.872137 (E_RNA) where: Base-Base interactions energy: -391.117 where: short stacking energy: -134.739 Base-Backbone interact. energy: 4.056 local terms energy: -139.811252 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -496.229665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.229665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.465330 (E_RNA) where: Base-Base interactions energy: -362.613 where: short stacking energy: -126.852 Base-Backbone interact. energy: -0.520 local terms energy: -134.332280 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -498.562183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.562183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.711824 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -140.934 Base-Backbone interact. energy: 2.537 local terms energy: -120.438390 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -376.002349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.002349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.472968 (E_RNA) where: Base-Base interactions energy: -296.625 where: short stacking energy: -110.814 Base-Backbone interact. energy: -0.862 local terms energy: -88.986186 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 10.471 (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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -611.367998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.367998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.545604 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -170.508 Base-Backbone interact. energy: -0.001 local terms energy: -168.938697 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -593.145706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.145706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.530310 (E_RNA) where: Base-Base interactions energy: -431.654 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.000 local terms energy: -161.875533 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -550.884936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.884936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267008 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.752 local terms energy: -151.245460 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -551.347729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831001 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -148.486 Base-Backbone interact. energy: 1.191 local terms energy: -146.229379 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -524.669424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.669424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333291 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -133.277 Base-Backbone interact. energy: -0.454 local terms energy: -145.295737 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -543.642771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630325 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -147.010 Base-Backbone interact. energy: -0.100 local terms energy: -141.421323 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -534.382720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.382720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952419 (E_RNA) where: Base-Base interactions energy: -398.584 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.266 local terms energy: -136.634326 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -492.351440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.292965 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -131.528 Base-Backbone interact. energy: 5.445 local terms energy: -144.170863 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -510.979977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.979977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.750640 (E_RNA) where: Base-Base interactions energy: -382.700 where: short stacking energy: -135.854 Base-Backbone interact. energy: -0.622 local terms energy: -128.596115 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -375.853980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.853980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.656760 (E_RNA) where: Base-Base interactions energy: -281.881 where: short stacking energy: -95.518 Base-Backbone interact. energy: -1.208 local terms energy: -110.240068 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 15.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -608.744941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.744941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.840431 (E_RNA) where: Base-Base interactions energy: -443.669 where: short stacking energy: -172.014 Base-Backbone interact. energy: -0.001 local terms energy: -165.170919 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -597.632562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.632562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872413 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.164 local terms energy: -164.165331 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -559.303359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.303359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.653539 (E_RNA) where: Base-Base interactions energy: -416.196 where: short stacking energy: -152.924 Base-Backbone interact. energy: 4.199 local terms energy: -147.681110 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -555.586058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.586058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765537 (E_RNA) where: Base-Base interactions energy: -408.161 where: short stacking energy: -143.631 Base-Backbone interact. energy: 0.707 local terms energy: -149.311316 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -544.800423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.800423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790730 (E_RNA) where: Base-Base interactions energy: -402.805 where: short stacking energy: -147.339 Base-Backbone interact. energy: 0.844 local terms energy: -143.829613 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 0.990 (S_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: 268 Temperature: 1.150000 Total energy: -509.228234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.228234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.247236 (E_RNA) where: Base-Base interactions energy: -383.373 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.589 local terms energy: -126.285485 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -40.439 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -533.880474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.937145 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -141.771 Base-Backbone interact. energy: 0.080 local terms energy: -136.981115 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 1.057 (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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -504.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.543254 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -139.859 Base-Backbone interact. energy: 1.827 local terms energy: -128.464058 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -503.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.210027 (E_RNA) where: Base-Base interactions energy: -377.106 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.628 local terms energy: -131.677937 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -375.860097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.860097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.570702 (E_RNA) where: Base-Base interactions energy: -282.361 where: short stacking energy: -99.132 Base-Backbone interact. energy: -2.786 local terms energy: -102.423326 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 11.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -602.523788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.523788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903804 (E_RNA) where: Base-Base interactions energy: -436.574 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.041 local terms energy: -166.288075 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -597.386172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.386172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525052 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.000 local terms energy: -160.908428 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -555.822417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119676 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -148.566 Base-Backbone interact. energy: 0.145 local terms energy: -146.580946 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -555.973624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.973624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524282 (E_RNA) where: Base-Base interactions energy: -402.054 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.046 local terms energy: -154.423945 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -535.849463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.849463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.482146 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -135.022 Base-Backbone interact. energy: 0.414 local terms energy: -143.590814 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -522.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307302 (E_RNA) where: Base-Base interactions energy: -380.474 where: short stacking energy: -139.418 Base-Backbone interact. energy: -1.333 local terms energy: -141.500552 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -512.859000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.859000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.409773 (E_RNA) where: Base-Base interactions energy: -374.434 where: short stacking energy: -137.481 Base-Backbone interact. energy: 0.386 local terms energy: -140.361412 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.551 (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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -501.402284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.402284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.242201 (E_RNA) where: Base-Base interactions energy: -366.657 where: short stacking energy: -132.691 Base-Backbone interact. energy: -0.625 local terms energy: -141.960065 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 7.840 (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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -491.599073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.068066 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -141.176 Base-Backbone interact. energy: 2.150 local terms energy: -120.773734 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 2.469 (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: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -375.642846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.642846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.682236 (E_RNA) where: Base-Base interactions energy: -286.091 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.311 local terms energy: -99.280757 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -603.407521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.407521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.861517 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.001 local terms energy: -167.097133 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -597.421417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.421417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.020409 (E_RNA) where: Base-Base interactions energy: -437.770 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.084 local terms energy: -160.166366 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -548.174339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.174339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629691 (E_RNA) where: Base-Base interactions energy: -404.598 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.469 local terms energy: -144.681364 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -555.276228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.276228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624428 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.727 local terms energy: -141.230487 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -539.900219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.900219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.867862 (E_RNA) where: Base-Base interactions energy: -396.328 where: short stacking energy: -139.563 Base-Backbone interact. energy: -0.581 local terms energy: -143.959440 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -533.639522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.639522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.475512 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -142.370 Base-Backbone interact. energy: -1.097 local terms energy: -145.622856 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -511.556267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.556267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.993963 (E_RNA) where: Base-Base interactions energy: -384.912 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.339 local terms energy: -129.743514 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 3.438 (S_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: 270 Temperature: 1.250000 Total energy: -515.401244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.670176 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -135.711 Base-Backbone interact. energy: 1.035 local terms energy: -139.971975 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 3.269 (S_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: 270 Temperature: 1.300000 Total energy: -506.245217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.245217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300245 (E_RNA) where: Base-Base interactions energy: -374.634 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.452 local terms energy: -133.213874 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -361.450714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.450714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.487984 (E_RNA) where: Base-Base interactions energy: -271.858 where: short stacking energy: -95.398 Base-Backbone interact. energy: -0.544 local terms energy: -98.086010 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 9.037 (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: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -595.755920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.755920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938650 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.002 local terms energy: -167.230578 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -597.978866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.978866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.100608 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.002 local terms energy: -165.537198 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -548.920736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.920736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.673722 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.052 local terms energy: -141.507873 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -42.842 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -544.792614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.792614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816037 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -153.943 Base-Backbone interact. energy: -0.321 local terms energy: -150.278137 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 2.023 (S_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: -548.763007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.763007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.373815 (E_RNA) where: Base-Base interactions energy: -405.442 where: short stacking energy: -146.462 Base-Backbone interact. energy: -1.023 local terms energy: -142.909180 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -521.513613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.513613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.052244 (E_RNA) where: Base-Base interactions energy: -384.276 where: short stacking energy: -139.252 Base-Backbone interact. energy: -0.893 local terms energy: -142.882374 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -508.403971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.403971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.300503 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.208 local terms energy: -127.708700 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -513.821071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.821071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.332689 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.662 local terms energy: -126.095595 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 2.512 (S_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: 271 Temperature: 1.300000 Total energy: -483.511904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.511904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.214079 (E_RNA) where: Base-Base interactions energy: -369.851 where: short stacking energy: -135.230 Base-Backbone interact. energy: -1.556 local terms energy: -112.807003 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -374.735340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.735340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.316367 (E_RNA) where: Base-Base interactions energy: -290.002 where: short stacking energy: -110.582 Base-Backbone interact. energy: 2.661 local terms energy: -112.341905 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 23.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -602.576562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.801388 (E_RNA) where: Base-Base interactions energy: -441.268 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.000 local terms energy: -161.533695 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -51.854 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -602.353050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.733417 (E_RNA) where: Base-Base interactions energy: -434.595 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.004 local terms energy: -168.133637 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -559.343723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.343723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869376 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -146.030 Base-Backbone interact. energy: 1.404 local terms energy: -148.986813 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -41.669 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -550.246816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.246816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582420 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.857 local terms energy: -144.244325 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -552.544981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.544981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.063718 (E_RNA) where: Base-Base interactions energy: -409.507 where: short stacking energy: -147.172 Base-Backbone interact. energy: 0.055 local terms energy: -143.611370 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -524.821777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.821777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.178182 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -146.721 Base-Backbone interact. energy: -2.166 local terms energy: -140.155420 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -43.359 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -513.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.800981 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.295 local terms energy: -120.782772 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -9.808 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -505.390761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.390761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.122414 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -139.402 Base-Backbone interact. energy: -1.432 local terms energy: -130.418169 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -490.818223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.818223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.374631 (E_RNA) where: Base-Base interactions energy: -369.303 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.138 local terms energy: -124.933724 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 3.556 (S_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: 272 Temperature: 1.350000 Total energy: -381.519621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.482191 (E_RNA) where: Base-Base interactions energy: -295.666 where: short stacking energy: -102.031 Base-Backbone interact. energy: 2.017 local terms energy: -103.802717 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 10.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.970 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -603.110036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.110036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222720 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.573 local terms energy: -168.226533 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -600.027517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.027517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211889 (E_RNA) where: Base-Base interactions energy: -427.326 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.000 local terms energy: -172.886076 where: bonds (distance) C4'-P energy: -29.976 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -553.419131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.855810 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -148.973 Base-Backbone interact. energy: -1.064 local terms energy: -146.422737 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: 1.437 (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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -553.050960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.050960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.031257 (E_RNA) where: Base-Base interactions energy: -404.546 where: short stacking energy: -149.638 Base-Backbone interact. energy: 1.322 local terms energy: -150.807097 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.980 (S_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: 273 Temperature: 1.100000 Total energy: -555.714855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.714855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559916 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.789 local terms energy: -144.884432 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -516.300396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.300396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718480 (E_RNA) where: Base-Base interactions energy: -391.778 where: short stacking energy: -144.950 Base-Backbone interact. energy: 0.878 local terms energy: -127.817590 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 2.418 (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: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -527.019565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.019565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.969112 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.993 local terms energy: -141.658690 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -500.485399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.185481 (E_RNA) where: Base-Base interactions energy: -381.227 where: short stacking energy: -133.572 Base-Backbone interact. energy: -1.179 local terms energy: -124.408723 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.629 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -506.057337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.035647 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -141.565 Base-Backbone interact. energy: 4.797 local terms energy: -135.681081 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 3.978 (S_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: 273 Temperature: 1.350000 Total energy: -381.232602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.232602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.817820 (E_RNA) where: Base-Base interactions energy: -289.814 where: short stacking energy: -111.563 Base-Backbone interact. energy: -0.456 local terms energy: -104.841279 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -23.719 Dist. restrs. and SS energy: 13.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -610.810761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.810761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932105 (E_RNA) where: Base-Base interactions energy: -446.638 where: short stacking energy: -168.231 Base-Backbone interact. energy: -0.000 local terms energy: -164.293976 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -27.646 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -596.330819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.574617 (E_RNA) where: Base-Base interactions energy: -431.303 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.000 local terms energy: -165.271623 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -553.687460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.687460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418952 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.747 local terms energy: -154.629785 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -562.840868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.840868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571586 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -143.950 Base-Backbone interact. energy: 1.123 local terms energy: -159.995221 where: bonds (distance) C4'-P energy: -30.273 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -556.119070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.119070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.513516 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -151.749 Base-Backbone interact. energy: -2.104 local terms energy: -146.761320 where: bonds (distance) C4'-P energy: -30.384 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -508.848602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.848602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729137 (E_RNA) where: Base-Base interactions energy: -362.634 where: short stacking energy: -130.347 Base-Backbone interact. energy: 1.383 local terms energy: -152.478157 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -515.769492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.769492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.429989 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -140.053 Base-Backbone interact. energy: -0.889 local terms energy: -131.438793 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -514.129373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.129373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.590649 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -134.849 Base-Backbone interact. energy: 0.347 local terms energy: -130.978904 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -489.454036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.454036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.213884 (E_RNA) where: Base-Base interactions energy: -362.300 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.684 local terms energy: -130.230302 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 3.760 (S_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: 274 Temperature: 1.350000 Total energy: -383.856863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.856863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.626590 (E_RNA) where: Base-Base interactions energy: -288.029 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.281 local terms energy: -109.818816 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.501 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -600.157029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.157029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.608739 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -170.859 Base-Backbone interact. energy: -0.240 local terms energy: -162.047384 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.037 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -599.102993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.148269 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.002 local terms energy: -169.847802 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -36.678 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -553.987695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.987695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232232 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -145.227 Base-Backbone interact. energy: -0.843 local terms energy: -150.095609 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -551.072353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563352 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -148.459 Base-Backbone interact. energy: -2.235 local terms energy: -141.103774 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -41.646 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -535.449743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.449743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.953997 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -141.506 Base-Backbone interact. energy: 0.677 local terms energy: -140.055573 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -508.315248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.315248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.520338 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -137.785 Base-Backbone interact. energy: -0.758 local terms energy: -131.841360 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -510.533128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.724260 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -132.580 Base-Backbone interact. energy: 1.042 local terms energy: -136.858757 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -505.864950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.864950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.703926 (E_RNA) where: Base-Base interactions energy: -387.404 where: short stacking energy: -137.787 Base-Backbone interact. energy: -1.168 local terms energy: -118.132608 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -478.637669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.637669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.345233 (E_RNA) where: Base-Base interactions energy: -367.345 where: short stacking energy: -128.933 Base-Backbone interact. energy: 6.196 local terms energy: -119.872106 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -39.499 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -398.654099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.654099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.889863 (E_RNA) where: Base-Base interactions energy: -294.684 where: short stacking energy: -113.495 Base-Backbone interact. energy: -2.177 local terms energy: -113.028959 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -25.669 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: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -600.235925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.235925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.514971 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.290 local terms energy: -169.744746 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -596.502107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.502107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.649232 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.414 local terms energy: -170.644391 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -561.002356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.002356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.627799 (E_RNA) where: Base-Base interactions energy: -411.947 where: short stacking energy: -149.288 Base-Backbone interact. energy: 0.012 local terms energy: -149.693070 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 0.625 (S_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: 276 Temperature: 1.050000 Total energy: -546.237978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320045 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -147.111 Base-Backbone interact. energy: -1.898 local terms energy: -145.744050 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -550.912327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.949319 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.923 local terms energy: -134.173096 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -520.132265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.534890 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -132.643 Base-Backbone interact. energy: -0.950 local terms energy: -139.625754 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.403 (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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -510.404151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.172409 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -139.484 Base-Backbone interact. energy: 2.090 local terms energy: -129.422815 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -513.458607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.458607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.111919 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -135.015 Base-Backbone interact. energy: -0.624 local terms energy: -140.669230 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -492.370581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.370581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.594656 (E_RNA) where: Base-Base interactions energy: -364.685 where: short stacking energy: -126.870 Base-Backbone interact. energy: 1.402 local terms energy: -134.108263 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -407.946001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.946001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.681577 (E_RNA) where: Base-Base interactions energy: -327.139 where: short stacking energy: -120.640 Base-Backbone interact. energy: 1.141 local terms energy: -93.683099 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -32.358 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: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -608.766089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.766089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.867530 (E_RNA) where: Base-Base interactions energy: -444.453 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.044 local terms energy: -164.371119 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -593.018034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.308563 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.630 local terms energy: -159.775071 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -50.957 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -544.854602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.854602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319515 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -146.864 Base-Backbone interact. energy: -0.902 local terms energy: -144.513949 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -551.422012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.701252 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -137.776 Base-Backbone interact. energy: -1.430 local terms energy: -145.992620 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -39.396 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -549.863012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.863012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.613605 (E_RNA) where: Base-Base interactions energy: -406.729 where: short stacking energy: -143.081 Base-Backbone interact. energy: -1.652 local terms energy: -142.232869 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -518.791118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.791118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.386606 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -138.758 Base-Backbone interact. energy: -0.155 local terms energy: -139.589371 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.595 (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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -520.522859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.522859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508707 (E_RNA) where: Base-Base interactions energy: -391.332 where: short stacking energy: -142.960 Base-Backbone interact. energy: -1.672 local terms energy: -136.274879 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -496.914223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.914223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.018645 (E_RNA) where: Base-Base interactions energy: -383.371 where: short stacking energy: -136.383 Base-Backbone interact. energy: -0.459 local terms energy: -117.188184 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 4.104 (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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -493.888189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.888189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.771832 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -134.355 Base-Backbone interact. energy: 1.286 local terms energy: -134.747084 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -406.296276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.296276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.195434 (E_RNA) where: Base-Base interactions energy: -311.683 where: short stacking energy: -118.989 Base-Backbone interact. energy: 0.054 local terms energy: -117.566429 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -26.245 Dist. restrs. and SS energy: 22.899 (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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -602.262515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846226 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.002 local terms energy: -163.595694 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -595.842073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141176 (E_RNA) where: Base-Base interactions energy: -432.543 where: short stacking energy: -161.099 Base-Backbone interact. energy: -0.004 local terms energy: -163.593423 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -543.631472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.638304 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -140.959 Base-Backbone interact. energy: 1.755 local terms energy: -150.533105 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 2.007 (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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -527.984409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.984409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.357612 (E_RNA) where: Base-Base interactions energy: -386.678 where: short stacking energy: -142.056 Base-Backbone interact. energy: 0.350 local terms energy: -144.029044 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -524.585294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.585294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.001459 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -141.921 Base-Backbone interact. energy: 0.034 local terms energy: -133.491879 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 3.416 (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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -541.975550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.975550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.529784 (E_RNA) where: Base-Base interactions energy: -401.255 where: short stacking energy: -145.374 Base-Backbone interact. energy: 2.226 local terms energy: -143.500846 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -513.588338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.588338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.584057 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -131.490 Base-Backbone interact. energy: 0.208 local terms energy: -135.984446 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.996 (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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -514.534599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.534599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912213 (E_RNA) where: Base-Base interactions energy: -386.587 where: short stacking energy: -131.390 Base-Backbone interact. energy: 2.486 local terms energy: -130.811134 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -478.700351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.700351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.224651 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -132.259 Base-Backbone interact. energy: 0.444 local terms energy: -117.710115 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -418.267294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.267294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.455019 (E_RNA) where: Base-Base interactions energy: -310.854 where: short stacking energy: -109.790 Base-Backbone interact. energy: -1.122 local terms energy: -115.479897 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -602.084499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.084499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.440204 (E_RNA) where: Base-Base interactions energy: -433.862 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.042 local terms energy: -168.536456 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -605.876149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.876149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.006987 (E_RNA) where: Base-Base interactions energy: -440.546 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.001 local terms energy: -165.459973 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -545.456011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.456011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198008 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -145.159 Base-Backbone interact. energy: -1.128 local terms energy: -141.468828 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -544.165231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.165231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.674219 (E_RNA) where: Base-Base interactions energy: -399.853 where: short stacking energy: -143.211 Base-Backbone interact. energy: 0.911 local terms energy: -146.732179 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -516.288291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.288291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.314774 (E_RNA) where: Base-Base interactions energy: -376.704 where: short stacking energy: -139.592 Base-Backbone interact. energy: -1.118 local terms energy: -142.492853 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -530.535682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.535682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926471 (E_RNA) where: Base-Base interactions energy: -397.294 where: short stacking energy: -143.737 Base-Backbone interact. energy: -0.565 local terms energy: -133.068215 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -528.704231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.704231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522714 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.148 local terms energy: -139.945538 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 1.818 (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: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -521.485353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.521782 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -143.025 Base-Backbone interact. energy: 1.856 local terms energy: -134.806957 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -504.601012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.601012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.958659 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -132.534 Base-Backbone interact. energy: 2.472 local terms energy: -131.692418 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -411.387034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.387034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.881414 (E_RNA) where: Base-Base interactions energy: -307.940 where: short stacking energy: -108.616 Base-Backbone interact. energy: -1.159 local terms energy: -110.782479 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -603.835086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.835086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383680 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.002 local terms energy: -166.172430 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -589.594485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.594485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.712703 (E_RNA) where: Base-Base interactions energy: -436.251 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.004 local terms energy: -153.457577 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -563.230784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557119 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -152.439 Base-Backbone interact. energy: -0.884 local terms energy: -149.854872 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -544.085952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.085952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616993 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -144.928 Base-Backbone interact. energy: -1.554 local terms energy: -141.509037 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -544.403348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.403348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.649923 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -152.273 Base-Backbone interact. energy: 2.794 local terms energy: -139.255811 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -506.591079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.591079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.539112 (E_RNA) where: Base-Base interactions energy: -371.621 where: short stacking energy: -127.264 Base-Backbone interact. energy: 0.136 local terms energy: -137.054507 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 1.948 (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: 9 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -518.462582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.462582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.646306 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -143.626 Base-Backbone interact. energy: 2.456 local terms energy: -130.973220 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 2.184 (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: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -522.552120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.552120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.033914 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -135.744 Base-Backbone interact. energy: -2.456 local terms energy: -137.067951 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -481.843557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.843557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.334775 (E_RNA) where: Base-Base interactions energy: -355.384 where: short stacking energy: -131.923 Base-Backbone interact. energy: -1.170 local terms energy: -126.781331 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 1.491 (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: 280 Temperature: 1.350000 Total energy: -420.026404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.026404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.748413 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -117.345 Base-Backbone interact. energy: -0.556 local terms energy: -116.616398 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 7.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -598.981508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344585 (E_RNA) where: Base-Base interactions energy: -438.563 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.027 local terms energy: -160.754478 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -566.845909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.845909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282057 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -148.663 Base-Backbone interact. energy: -0.585 local terms energy: -148.560919 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -33.816 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -594.854598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.854598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.046130 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -170.527 Base-Backbone interact. energy: -0.042 local terms energy: -157.512221 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -551.455620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.455620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.839969 (E_RNA) where: Base-Base interactions energy: -413.418 where: short stacking energy: -140.787 Base-Backbone interact. energy: 0.473 local terms energy: -138.894288 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -533.129129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.129129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.639486 (E_RNA) where: Base-Base interactions energy: -389.434 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.968 local terms energy: -145.236892 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 2.510 (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: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -510.874977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.874977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.568634 (E_RNA) where: Base-Base interactions energy: -374.568 where: short stacking energy: -136.255 Base-Backbone interact. energy: -0.148 local terms energy: -136.852944 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -498.893493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.893493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.145401 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.149 local terms energy: -125.221396 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -511.817439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.817439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.659809 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -136.769 Base-Backbone interact. energy: 0.100 local terms energy: -130.813477 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -39.774 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -483.060353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.060353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412522 (E_RNA) where: Base-Base interactions energy: -368.618 where: short stacking energy: -136.304 Base-Backbone interact. energy: 0.209 local terms energy: -120.003732 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 5.352 (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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -395.189384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.189384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.087504 (E_RNA) where: Base-Base interactions energy: -308.675 where: short stacking energy: -112.563 Base-Backbone interact. energy: 0.304 local terms energy: -95.716506 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 8.898 (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: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -604.963626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.066877 (E_RNA) where: Base-Base interactions energy: -435.549 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.001 local terms energy: -169.517087 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -563.636694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835490 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -143.806 Base-Backbone interact. energy: -0.824 local terms energy: -155.579585 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -595.239079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.645480 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.001 local terms energy: -166.127983 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -554.447524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.447524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338825 (E_RNA) where: Base-Base interactions energy: -416.630 where: short stacking energy: -154.288 Base-Backbone interact. energy: 1.681 local terms energy: -143.389582 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 3.891 (S_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: 282 Temperature: 1.100000 Total energy: -542.978170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.978170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343537 (E_RNA) where: Base-Base interactions energy: -398.028 where: short stacking energy: -141.569 Base-Backbone interact. energy: 1.037 local terms energy: -146.353124 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -531.444992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.444992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.125661 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -142.083 Base-Backbone interact. energy: 0.169 local terms energy: -149.867675 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -528.821370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.821370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.210970 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -131.433 Base-Backbone interact. energy: -1.598 local terms energy: -140.194814 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -474.003170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.003170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.954512 (E_RNA) where: Base-Base interactions energy: -352.457 where: short stacking energy: -122.583 Base-Backbone interact. energy: -0.140 local terms energy: -125.357122 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 3.951 (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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -486.242705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.242705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.104040 (E_RNA) where: Base-Base interactions energy: -352.293 where: short stacking energy: -121.464 Base-Backbone interact. energy: -0.699 local terms energy: -134.111475 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 0.861 (S_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: 282 Temperature: 1.350000 Total energy: -417.582377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.582377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.491617 (E_RNA) where: Base-Base interactions energy: -316.945 where: short stacking energy: -119.590 Base-Backbone interact. energy: 1.531 local terms energy: -117.077167 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -25.934 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: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -602.949164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.949164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.135717 (E_RNA) where: Base-Base interactions energy: -437.313 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.003 local terms energy: -165.819869 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -52.191 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -596.850570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.850570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.106253 (E_RNA) where: Base-Base interactions energy: -433.180 where: short stacking energy: -169.542 Base-Backbone interact. energy: -0.172 local terms energy: -163.753913 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -550.199388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.199388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.362103 (E_RNA) where: Base-Base interactions energy: -400.198 where: short stacking energy: -146.341 Base-Backbone interact. energy: 3.177 local terms energy: -154.341575 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -537.466653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.466653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.924277 (E_RNA) where: Base-Base interactions energy: -393.394 where: short stacking energy: -145.612 Base-Backbone interact. energy: 0.225 local terms energy: -144.755556 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -550.562438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.562438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901849 (E_RNA) where: Base-Base interactions energy: -417.309 where: short stacking energy: -150.134 Base-Backbone interact. energy: 5.920 local terms energy: -139.512718 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -530.576742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.576742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.284111 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.429 local terms energy: -134.146980 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -507.864766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.864766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.766380 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -132.506 Base-Backbone interact. energy: 1.218 local terms energy: -125.107872 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -512.191943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.191943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975101 (E_RNA) where: Base-Base interactions energy: -372.321 where: short stacking energy: -128.271 Base-Backbone interact. energy: 0.731 local terms energy: -141.385322 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -38.578 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -466.325941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679158 (E_RNA) where: Base-Base interactions energy: -366.214 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.029 local terms energy: -107.436330 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 7.353 (S_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: 283 Temperature: 1.350000 Total energy: -392.506820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.506820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.428037 (E_RNA) where: Base-Base interactions energy: -291.798 where: short stacking energy: -99.544 Base-Backbone interact. energy: -0.755 local terms energy: -111.060891 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 10.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -601.329530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.329530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903289 (E_RNA) where: Base-Base interactions energy: -436.176 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.001 local terms energy: -165.726494 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -599.481495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.481495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.672755 (E_RNA) where: Base-Base interactions energy: -436.398 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.000 local terms energy: -163.274785 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -543.458939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.109385 (E_RNA) where: Base-Base interactions energy: -399.942 where: short stacking energy: -143.854 Base-Backbone interact. energy: -1.719 local terms energy: -142.447804 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.650 (S_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: 284 Temperature: 1.050000 Total energy: -546.304427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.304427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.768895 (E_RNA) where: Base-Base interactions energy: -398.685 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.808 local terms energy: -147.276448 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -533.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.825842 (E_RNA) where: Base-Base interactions energy: -401.014 where: short stacking energy: -136.027 Base-Backbone interact. energy: 0.956 local terms energy: -136.867315 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -536.765604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.198303 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -138.793 Base-Backbone interact. energy: 3.748 local terms energy: -149.277993 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -513.750198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.750198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.539770 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -140.373 Base-Backbone interact. energy: 0.686 local terms energy: -125.371483 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -511.548816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.301106 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -139.226 Base-Backbone interact. energy: 0.429 local terms energy: -126.327941 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -480.994898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.994898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.576162 (E_RNA) where: Base-Base interactions energy: -359.042 where: short stacking energy: -134.496 Base-Backbone interact. energy: 1.237 local terms energy: -126.771498 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 3.581 (S_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: -391.137962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.137962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.014514 (E_RNA) where: Base-Base interactions energy: -289.050 where: short stacking energy: -93.176 Base-Backbone interact. energy: 0.480 local terms energy: -106.444661 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -606.674524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.674524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.890412 (E_RNA) where: Base-Base interactions energy: -434.779 where: short stacking energy: -162.542 Base-Backbone interact. energy: -0.000 local terms energy: -172.111260 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.742951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.106117 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.122 local terms energy: -162.779740 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -543.987777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.987777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919767 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.870 local terms energy: -150.127322 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -535.950949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.965023 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -146.478 Base-Backbone interact. energy: 0.273 local terms energy: -130.051392 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.876 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -525.735628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.735628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.426267 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.311 local terms energy: -141.932059 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -529.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314168 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -147.719 Base-Backbone interact. energy: 1.330 local terms energy: -135.053196 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -528.326978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024399 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -138.337 Base-Backbone interact. energy: -0.675 local terms energy: -139.640586 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 3.697 (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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -490.431796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.431796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.375785 (E_RNA) where: Base-Base interactions energy: -363.556 where: short stacking energy: -129.433 Base-Backbone interact. energy: -1.249 local terms energy: -129.570474 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 3.944 (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: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -473.184280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.184280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379703 (E_RNA) where: Base-Base interactions energy: -355.596 where: short stacking energy: -127.942 Base-Backbone interact. energy: -0.154 local terms energy: -121.965847 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -400.343933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.343933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.382042 (E_RNA) where: Base-Base interactions energy: -301.142 where: short stacking energy: -102.826 Base-Backbone interact. energy: -0.401 local terms energy: -105.838470 where: bonds (distance) C4'-P energy: -10.097 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -28.471 Dist. restrs. and SS energy: 7.038 (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: 286 Temperature: 0.900000 Total energy: -606.645257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.645257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.809859 (E_RNA) where: Base-Base interactions energy: -438.626 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.006 local terms energy: -168.177133 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -602.893985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.893985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.958157 (E_RNA) where: Base-Base interactions energy: -433.615 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.005 local terms energy: -169.337388 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -558.876537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.876537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503313 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -150.159 Base-Backbone interact. energy: -1.254 local terms energy: -148.914521 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -551.311527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.311527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.557830 (E_RNA) where: Base-Base interactions energy: -415.908 where: short stacking energy: -149.354 Base-Backbone interact. energy: 2.383 local terms energy: -138.032721 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -535.995404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.995404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.009310 (E_RNA) where: Base-Base interactions energy: -389.617 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.796 local terms energy: -146.595677 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -530.827872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.827872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.125409 (E_RNA) where: Base-Base interactions energy: -382.979 where: short stacking energy: -143.297 Base-Backbone interact. energy: -1.111 local terms energy: -150.035620 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -542.002905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.002905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.515124 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -150.719 Base-Backbone interact. energy: 0.581 local terms energy: -132.937861 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -475.467876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.467876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.381632 (E_RNA) where: Base-Base interactions energy: -367.063 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.568 local terms energy: -111.750771 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -31.225 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -486.176848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.176848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.826192 (E_RNA) where: Base-Base interactions energy: -366.395 where: short stacking energy: -130.938 Base-Backbone interact. energy: 1.289 local terms energy: -124.720206 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 3.649 (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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -412.050386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.050386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.377239 (E_RNA) where: Base-Base interactions energy: -310.166 where: short stacking energy: -112.613 Base-Backbone interact. energy: 0.286 local terms energy: -110.497527 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -604.459509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.459509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.790271 (E_RNA) where: Base-Base interactions energy: -434.291 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.577 local terms energy: -169.922450 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.876599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.876599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.084881 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.633 local terms energy: -161.168438 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -563.892637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447086 (E_RNA) where: Base-Base interactions energy: -411.869 where: short stacking energy: -145.018 Base-Backbone interact. energy: -0.175 local terms energy: -152.403452 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -547.984664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.984664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821350 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -146.286 Base-Backbone interact. energy: 0.411 local terms energy: -140.127196 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -530.018272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.018272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.756633 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -151.293 Base-Backbone interact. energy: 3.041 local terms energy: -127.796718 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -538.491201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.491201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.971306 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -141.199 Base-Backbone interact. energy: -1.242 local terms energy: -139.689271 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -525.968277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.968277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.507875 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -140.696 Base-Backbone interact. energy: 0.925 local terms energy: -133.840518 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 2.540 (S_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: -480.603090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.603090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.715419 (E_RNA) where: Base-Base interactions energy: -354.415 where: short stacking energy: -125.954 Base-Backbone interact. energy: 3.982 local terms energy: -135.282838 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 5.112 (S_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: 287 Temperature: 1.300000 Total energy: -508.289991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.289991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.126449 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -137.412 Base-Backbone interact. energy: 0.359 local terms energy: -116.181902 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -411.467055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.467055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.904228 (E_RNA) where: Base-Base interactions energy: -306.643 where: short stacking energy: -114.342 Base-Backbone interact. energy: -2.154 local terms energy: -111.107290 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -604.137512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.275609 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.001 local terms energy: -164.615825 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.158458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.158458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.353261 (E_RNA) where: Base-Base interactions energy: -442.798 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.002 local terms energy: -153.552934 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -567.361868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.361868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688032 (E_RNA) where: Base-Base interactions energy: -421.287 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.258 local terms energy: -146.142905 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -546.266587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.266587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.525713 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.210 local terms energy: -137.212441 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -555.683193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.683193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.007382 (E_RNA) where: Base-Base interactions energy: -416.165 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.744 local terms energy: -139.098618 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -526.742225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531957 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -135.248 Base-Backbone interact. energy: -0.307 local terms energy: -151.827369 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -537.387107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.546147 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -142.557 Base-Backbone interact. energy: 0.590 local terms energy: -140.789631 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -475.394739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.394739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.534387 (E_RNA) where: Base-Base interactions energy: -359.750 where: short stacking energy: -129.427 Base-Backbone interact. energy: -0.424 local terms energy: -118.360555 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 3.140 (S_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: 288 Temperature: 1.300000 Total energy: -504.925789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.925789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.339847 (E_RNA) where: Base-Base interactions energy: -375.738 where: short stacking energy: -133.395 Base-Backbone interact. energy: -0.615 local terms energy: -130.986683 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 2.414 (S_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: 288 Temperature: 1.350000 Total energy: -403.228219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.228219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.017468 (E_RNA) where: Base-Base interactions energy: -308.799 where: short stacking energy: -104.766 Base-Backbone interact. energy: 3.206 local terms energy: -106.401869 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -602.895077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.895077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.965259 (E_RNA) where: Base-Base interactions energy: -430.729 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.239 local terms energy: -171.998000 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -593.881919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.962685 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.123 local terms energy: -162.307655 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -549.718240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.718240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.242116 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -143.952 Base-Backbone interact. energy: 0.998 local terms energy: -149.451982 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -41.202 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -549.211787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.048439 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -147.951 Base-Backbone interact. energy: 1.027 local terms energy: -144.513760 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -543.347920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.347920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369790 (E_RNA) where: Base-Base interactions energy: -402.389 where: short stacking energy: -154.183 Base-Backbone interact. energy: 2.179 local terms energy: -144.159863 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -40.395 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -540.318639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.318639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.044937 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -140.526 Base-Backbone interact. energy: -1.003 local terms energy: -151.871876 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -532.332772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.332772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.656734 (E_RNA) where: Base-Base interactions energy: -390.745 where: short stacking energy: -140.030 Base-Backbone interact. energy: 0.512 local terms energy: -144.424142 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -522.155719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.155719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.120492 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -140.925 Base-Backbone interact. energy: 3.768 local terms energy: -127.501814 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -476.790092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.790092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.870519 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.766 local terms energy: -122.675517 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -417.424050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.424050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.191704 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -99.244 Base-Backbone interact. energy: -0.155 local terms energy: -118.919614 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 5.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.393090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.647355 (E_RNA) where: Base-Base interactions energy: -433.281 where: short stacking energy: -165.177 Base-Backbone interact. energy: -0.001 local terms energy: -172.365160 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -51.740 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -593.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884978 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -155.525 Base-Backbone interact. energy: -0.002 local terms energy: -161.762773 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -549.576756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.576756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.988969 (E_RNA) where: Base-Base interactions energy: -402.732 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.586 local terms energy: -146.670782 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -552.572208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.572208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854471 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -144.321 Base-Backbone interact. energy: 0.385 local terms energy: -150.757534 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -541.035197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.268766 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -148.759 Base-Backbone interact. energy: 2.916 local terms energy: -140.234770 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -524.969116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.969116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.346036 (E_RNA) where: Base-Base interactions energy: -389.655 where: short stacking energy: -134.285 Base-Backbone interact. energy: -0.372 local terms energy: -136.318803 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 1.377 (S_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: 290 Temperature: 1.200000 Total energy: -512.121942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.121942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183734 (E_RNA) where: Base-Base interactions energy: -386.996 where: short stacking energy: -135.422 Base-Backbone interact. energy: -1.228 local terms energy: -125.959791 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 2.062 (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: 290 Temperature: 1.250000 Total energy: -512.756029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.756029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.326042 (E_RNA) where: Base-Base interactions energy: -386.539 where: short stacking energy: -137.713 Base-Backbone interact. energy: -0.865 local terms energy: -128.921309 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 3.570 (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: 290 Temperature: 1.300000 Total energy: -449.607786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.607786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.180052 (E_RNA) where: Base-Base interactions energy: -353.149 where: short stacking energy: -119.072 Base-Backbone interact. energy: 0.216 local terms energy: -103.246770 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -420.791445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.791445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.783739 (E_RNA) where: Base-Base interactions energy: -326.555 where: short stacking energy: -116.315 Base-Backbone interact. energy: 0.672 local terms energy: -100.121442 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -610.301130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.301130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.361709 (E_RNA) where: Base-Base interactions energy: -437.684 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.042 local terms energy: -172.635339 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -51.952 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -591.908284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.908284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.504475 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.001 local terms energy: -158.550273 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -559.904185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.904185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212523 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -150.330 Base-Backbone interact. energy: 0.038 local terms energy: -145.175406 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -553.997025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.997025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304341 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -146.281 Base-Backbone interact. energy: -0.503 local terms energy: -144.141384 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -539.406423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.406423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.731002 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -145.333 Base-Backbone interact. energy: 0.714 local terms energy: -137.261956 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -537.249361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.249361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.653761 (E_RNA) where: Base-Base interactions energy: -397.549 where: short stacking energy: -143.542 Base-Backbone interact. energy: 0.360 local terms energy: -140.464579 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -520.577497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.577497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.816842 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.231 local terms energy: -131.813777 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -514.774754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.774754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.838567 (E_RNA) where: Base-Base interactions energy: -384.207 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.273 local terms energy: -131.359042 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 1.064 (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: 291 Temperature: 1.300000 Total energy: -453.272503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.272503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.925179 (E_RNA) where: Base-Base interactions energy: -327.712 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.425 local terms energy: -131.787388 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -32.910 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -430.620823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.620823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.410023 (E_RNA) where: Base-Base interactions energy: -327.116 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.695 local terms energy: -112.598463 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -32.396 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -604.168913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.168913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.343349 (E_RNA) where: Base-Base interactions energy: -446.054 where: short stacking energy: -169.699 Base-Backbone interact. energy: -0.001 local terms energy: -158.289021 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -599.791384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158051 (E_RNA) where: Base-Base interactions energy: -434.026 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.279 local terms energy: -165.852324 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -563.210537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.210537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488251 (E_RNA) where: Base-Base interactions energy: -408.640 where: short stacking energy: -150.420 Base-Backbone interact. energy: -1.787 local terms energy: -153.060888 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -543.581898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.581898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961543 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -145.044 Base-Backbone interact. energy: 1.291 local terms energy: -146.157456 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -540.246389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.246389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.797342 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.062 local terms energy: -143.072096 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -513.809253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.809253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.405215 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -142.600 Base-Backbone interact. energy: -1.126 local terms energy: -126.237290 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -521.215693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.215693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.501913 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -140.168 Base-Backbone interact. energy: -0.753 local terms energy: -137.983124 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -518.880586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.880586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.674118 (E_RNA) where: Base-Base interactions energy: -393.639 where: short stacking energy: -146.031 Base-Backbone interact. energy: 2.265 local terms energy: -128.300114 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -439.215269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.215269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.808913 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -117.793 Base-Backbone interact. energy: -0.969 local terms energy: -110.355761 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -408.090786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.090786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.573565 (E_RNA) where: Base-Base interactions energy: -304.201 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.533 local terms energy: -109.839419 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -26.715 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -606.910151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.191642 (E_RNA) where: Base-Base interactions energy: -433.949 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.003 local terms energy: -173.239552 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -595.044363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.044363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.235694 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.000 local terms energy: -162.686103 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -557.273465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740167 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -143.490 Base-Backbone interact. energy: -2.271 local terms energy: -149.478259 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -553.281087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.281087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558263 (E_RNA) where: Base-Base interactions energy: -399.943 where: short stacking energy: -140.410 Base-Backbone interact. energy: 1.524 local terms energy: -156.138909 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -541.626360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818279 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -143.752 Base-Backbone interact. energy: 2.283 local terms energy: -147.875257 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -41.458 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -518.860739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.860739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833094 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -135.608 Base-Backbone interact. energy: 0.768 local terms energy: -138.887234 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -524.271984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.271984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.721949 (E_RNA) where: Base-Base interactions energy: -390.718 where: short stacking energy: -142.893 Base-Backbone interact. energy: -1.120 local terms energy: -134.501814 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -524.642135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.642135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.327558 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -142.252 Base-Backbone interact. energy: 0.086 local terms energy: -133.355137 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -447.898793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.898793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.606891 (E_RNA) where: Base-Base interactions energy: -335.499 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.178 local terms energy: -121.930536 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -30.768 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: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -415.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.591127 (E_RNA) where: Base-Base interactions energy: -318.844 where: short stacking energy: -105.261 Base-Backbone interact. energy: 2.443 local terms energy: -106.319728 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 7.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -598.536437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.536437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775934 (E_RNA) where: Base-Base interactions energy: -437.189 where: short stacking energy: -170.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.586375 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.509038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779425 (E_RNA) where: Base-Base interactions energy: -437.286 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.004 local terms energy: -156.488934 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -539.943767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.943767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.977224 (E_RNA) where: Base-Base interactions energy: -392.234 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.047 local terms energy: -149.696176 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -556.474070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.474070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.928903 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -147.887 Base-Backbone interact. energy: 0.333 local terms energy: -142.498804 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -548.461276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.461276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.651641 (E_RNA) where: Base-Base interactions energy: -419.385 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.500 local terms energy: -128.766340 where: bonds (distance) C4'-P energy: -12.462 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -524.744599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.744599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.450811 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -133.986 Base-Backbone interact. energy: -0.622 local terms energy: -138.151717 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -531.021998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.021998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423580 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -142.635 Base-Backbone interact. energy: -0.267 local terms energy: -138.352819 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -508.942057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.963692 (E_RNA) where: Base-Base interactions energy: -377.539 where: short stacking energy: -129.604 Base-Backbone interact. energy: 0.438 local terms energy: -132.862646 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -441.661498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.661498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.712971 (E_RNA) where: Base-Base interactions energy: -332.415 where: short stacking energy: -110.544 Base-Backbone interact. energy: 3.202 local terms energy: -114.499424 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -396.747423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.747423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.169240 (E_RNA) where: Base-Base interactions energy: -296.549 where: short stacking energy: -110.793 Base-Backbone interact. energy: -1.516 local terms energy: -107.314262 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 8.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -601.395311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.395311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.661084 (E_RNA) where: Base-Base interactions energy: -437.681 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.001 local terms energy: -163.979735 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -600.463804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.463804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.642837 (E_RNA) where: Base-Base interactions energy: -438.415 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.368 local terms energy: -161.860528 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -552.859489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.182171 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -146.621 Base-Backbone interact. energy: 0.064 local terms energy: -144.326884 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -544.448644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.448644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.321223 (E_RNA) where: Base-Base interactions energy: -398.362 where: short stacking energy: -146.327 Base-Backbone interact. energy: -2.272 local terms energy: -144.687971 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -535.466988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674753 (E_RNA) where: Base-Base interactions energy: -404.240 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.297 local terms energy: -132.137789 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -537.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699268 (E_RNA) where: Base-Base interactions energy: -389.189 where: short stacking energy: -143.276 Base-Backbone interact. energy: 0.967 local terms energy: -150.477467 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -519.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.219509 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -136.065 Base-Backbone interact. energy: 0.875 local terms energy: -132.050870 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 0.613 (S_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: 295 Temperature: 1.250000 Total energy: -509.356998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.356998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.984436 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -136.103 Base-Backbone interact. energy: 3.517 local terms energy: -135.371204 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -435.759333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.759333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.263198 (E_RNA) where: Base-Base interactions energy: -321.607 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.554 local terms energy: -121.101436 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 7.504 (S_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: -397.628399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.862549 (E_RNA) where: Base-Base interactions energy: -302.031 where: short stacking energy: -106.869 Base-Backbone interact. energy: 1.230 local terms energy: -105.061786 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -29.554 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: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -597.899928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.899928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266221 (E_RNA) where: Base-Base interactions energy: -439.688 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.007 local terms energy: -158.571703 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -52.385 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -594.597201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.597201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062338 (E_RNA) where: Base-Base interactions energy: -439.414 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.006 local terms energy: -155.643163 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -572.112897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790509 (E_RNA) where: Base-Base interactions energy: -412.790 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.950 local terms energy: -159.050632 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -551.090517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.252194 (E_RNA) where: Base-Base interactions energy: -414.254 where: short stacking energy: -145.968 Base-Backbone interact. energy: 0.227 local terms energy: -137.225415 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -551.084404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.084404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.519607 (E_RNA) where: Base-Base interactions energy: -411.682 where: short stacking energy: -146.899 Base-Backbone interact. energy: -0.463 local terms energy: -139.374579 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -530.763105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.763105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.042811 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.078 local terms energy: -127.949119 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -511.178340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.178340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.778709 (E_RNA) where: Base-Base interactions energy: -383.721 where: short stacking energy: -140.292 Base-Backbone interact. energy: 0.030 local terms energy: -129.087946 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -505.250734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.250734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.900962 (E_RNA) where: Base-Base interactions energy: -372.554 where: short stacking energy: -134.712 Base-Backbone interact. energy: 1.671 local terms energy: -135.017274 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -40.586 Dist. restrs. and SS energy: 0.650 (S_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: 296 Temperature: 1.300000 Total energy: -438.688438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.688438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.982061 (E_RNA) where: Base-Base interactions energy: -324.722 where: short stacking energy: -118.798 Base-Backbone interact. energy: 1.855 local terms energy: -123.115622 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 7.294 (S_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: 296 Temperature: 1.350000 Total energy: -400.927118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.927118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.489512 (E_RNA) where: Base-Base interactions energy: -296.066 where: short stacking energy: -106.784 Base-Backbone interact. energy: -1.319 local terms energy: -110.104438 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -592.687141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.687141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.971232 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.001 local terms energy: -165.946759 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -597.364019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.364019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.799282 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.000 local terms energy: -164.080707 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -568.712879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406104 (E_RNA) where: Base-Base interactions energy: -415.204 where: short stacking energy: -151.200 Base-Backbone interact. energy: -1.522 local terms energy: -152.679756 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -553.043450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.043450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.520469 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -151.417 Base-Backbone interact. energy: -0.527 local terms energy: -143.044788 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -547.775903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.976512 (E_RNA) where: Base-Base interactions energy: -411.720 where: short stacking energy: -146.441 Base-Backbone interact. energy: 1.362 local terms energy: -137.619127 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -542.409691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.409691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.139255 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -147.762 Base-Backbone interact. energy: 0.018 local terms energy: -138.553580 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -540.168782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.356594 (E_RNA) where: Base-Base interactions energy: -402.388 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.282 local terms energy: -138.687371 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -34.430 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -42.443 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -511.759034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.759034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.047740 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -137.693 Base-Backbone interact. energy: 2.305 local terms energy: -129.021049 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 4.289 (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: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -420.507136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.507136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.977372 (E_RNA) where: Base-Base interactions energy: -312.600 where: short stacking energy: -121.593 Base-Backbone interact. energy: -0.709 local terms energy: -123.669018 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 16.470 (S_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: 297 Temperature: 1.350000 Total energy: -404.115006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.115006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.929548 (E_RNA) where: Base-Base interactions energy: -307.664 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.491 local terms energy: -103.775019 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 7.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -602.727999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.727999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.122010 (E_RNA) where: Base-Base interactions energy: -437.042 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.575 local terms energy: -165.504896 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.343 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -589.510627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.510627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.053625 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.015 local terms energy: -161.693880 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -554.513262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.554153 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -148.122 Base-Backbone interact. energy: 0.547 local terms energy: -144.312861 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 1.041 (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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -549.993703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.993703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132404 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -148.074 Base-Backbone interact. energy: 2.372 local terms energy: -149.703228 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -42.494 Dist. restrs. and SS energy: 1.139 (S_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: 298 Temperature: 1.100000 Total energy: -534.876677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.876677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.362013 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -145.034 Base-Backbone interact. energy: -1.104 local terms energy: -136.101090 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -529.076947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394934 (E_RNA) where: Base-Base interactions energy: -386.528 where: short stacking energy: -134.851 Base-Backbone interact. energy: 0.215 local terms energy: -143.082082 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -530.131788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.131788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.180211 (E_RNA) where: Base-Base interactions energy: -390.140 where: short stacking energy: -137.716 Base-Backbone interact. energy: -0.023 local terms energy: -142.016975 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -38.838 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -523.325932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.325932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.387909 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -136.851 Base-Backbone interact. energy: 2.855 local terms energy: -137.115943 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -392.917343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.917343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.033934 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -109.219 Base-Backbone interact. energy: 0.837 local terms energy: -104.378790 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -23.849 Dist. restrs. and SS energy: 12.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -414.849995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.849995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.127977 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -111.982 Base-Backbone interact. energy: -0.482 local terms energy: -108.027057 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 11.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -597.545720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.545720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032756 (E_RNA) where: Base-Base interactions energy: -438.078 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -159.953665 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -589.001078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.001078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.206299 (E_RNA) where: Base-Base interactions energy: -435.706 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.181 local terms energy: -153.319201 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -552.630101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.630101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004704 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -146.231 Base-Backbone interact. energy: -1.091 local terms energy: -143.958772 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -38.134 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -562.604505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.880630 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -154.973 Base-Backbone interact. energy: -1.468 local terms energy: -139.677116 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -540.195650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.195650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.308873 (E_RNA) where: Base-Base interactions energy: -393.554 where: short stacking energy: -144.671 Base-Backbone interact. energy: 1.197 local terms energy: -148.951870 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -531.423386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.423386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.492259 (E_RNA) where: Base-Base interactions energy: -394.922 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.331 local terms energy: -141.239578 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 5.069 (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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -538.704547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.704547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438407 (E_RNA) where: Base-Base interactions energy: -391.193 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.773 local terms energy: -148.472371 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -436.686211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.686211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.724892 (E_RNA) where: Base-Base interactions energy: -324.979 where: short stacking energy: -110.131 Base-Backbone interact. energy: -0.562 local terms energy: -117.733322 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -502.321332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.321332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365063 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -138.603 Base-Backbone interact. energy: 1.625 local terms energy: -133.984478 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -399.560754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.560754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.602771 (E_RNA) where: Base-Base interactions energy: -303.768 where: short stacking energy: -113.215 Base-Backbone interact. energy: 3.678 local terms energy: -109.513495 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -26.859 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -597.914208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.914208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.351844 (E_RNA) where: Base-Base interactions energy: -429.740 where: short stacking energy: -164.341 Base-Backbone interact. energy: -0.001 local terms energy: -168.610709 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -597.950217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.950217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.201620 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -164.137 Base-Backbone interact. energy: -0.001 local terms energy: -159.239562 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -52.353 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -559.156631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.156631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339310 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -149.245 Base-Backbone interact. energy: -0.323 local terms energy: -144.008289 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -555.602511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.602511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.128295 (E_RNA) where: Base-Base interactions energy: -417.491 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.381 local terms energy: -138.256753 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -558.644094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.644094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.659099 (E_RNA) where: Base-Base interactions energy: -409.728 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.310 local terms energy: -150.620890 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 2.015 (S_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: 300 Temperature: 1.150000 Total energy: -529.133698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.177578 (E_RNA) where: Base-Base interactions energy: -383.316 where: short stacking energy: -137.619 Base-Backbone interact. energy: -0.294 local terms energy: -147.567115 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 2.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -518.268760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.268760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581098 (E_RNA) where: Base-Base interactions energy: -383.537 where: short stacking energy: -143.132 Base-Backbone interact. energy: -1.854 local terms energy: -135.748415 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -416.596395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.596395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.599908 (E_RNA) where: Base-Base interactions energy: -318.551 where: short stacking energy: -112.925 Base-Backbone interact. energy: -1.034 local terms energy: -103.014497 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 6.004 (S_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: 300 Temperature: 1.300000 Total energy: -499.483875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.483875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.651517 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.787 local terms energy: -127.000723 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -383.191922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.100304 (E_RNA) where: Base-Base interactions energy: -275.263 where: short stacking energy: -91.388 Base-Backbone interact. energy: -2.558 local terms energy: -115.278839 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 9.908 (S_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: 301 Temperature: 0.900000 Total energy: -600.277802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.277802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.568743 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.414 local terms energy: -164.645543 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -598.390652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.390652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.588669 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -161.567 Base-Backbone interact. energy: -0.006 local terms energy: -168.589313 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -559.107919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.107919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.454412 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -147.860 Base-Backbone interact. energy: -2.067 local terms energy: -156.130032 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 1.346 (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: 301 Temperature: 1.050000 Total energy: -550.285825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622397 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.503 local terms energy: -142.247925 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -542.376253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.376253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.485449 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -145.675 Base-Backbone interact. energy: 2.933 local terms energy: -142.912306 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -526.144178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060369 (E_RNA) where: Base-Base interactions energy: -389.564 where: short stacking energy: -137.820 Base-Backbone interact. energy: 1.601 local terms energy: -139.096959 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -509.264617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.264617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.990520 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.451 local terms energy: -137.010797 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 1.726 (S_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: 301 Temperature: 1.250000 Total energy: -494.379896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.379896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.197896 (E_RNA) where: Base-Base interactions energy: -363.740 where: short stacking energy: -129.594 Base-Backbone interact. energy: -0.956 local terms energy: -132.427609 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -439.122137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.122137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.211811 (E_RNA) where: Base-Base interactions energy: -334.360 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.925 local terms energy: -109.927368 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -26.369 Dist. restrs. and SS energy: 6.090 (S_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: 301 Temperature: 1.350000 Total energy: -400.754131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.754131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.606510 (E_RNA) where: Base-Base interactions energy: -298.455 where: short stacking energy: -102.052 Base-Backbone interact. energy: -1.013 local terms energy: -109.137939 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 7.852 (S_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: 302 Temperature: 0.900000 Total energy: -609.270886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.270886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496333 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -167.742 Base-Backbone interact. energy: -0.290 local terms energy: -169.730048 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -599.502578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.502578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.748713 (E_RNA) where: Base-Base interactions energy: -429.949 where: short stacking energy: -159.254 Base-Backbone interact. energy: -0.157 local terms energy: -169.642934 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -568.399056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.399056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.996131 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -153.810 Base-Backbone interact. energy: 0.093 local terms energy: -149.712369 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -555.787770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.198985 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -147.090 Base-Backbone interact. energy: -1.894 local terms energy: -143.340975 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -543.944498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.424912 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -148.730 Base-Backbone interact. energy: -0.599 local terms energy: -130.264068 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -542.140294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.140294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.526728 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -144.380 Base-Backbone interact. energy: -0.565 local terms energy: -136.781231 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -513.171816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.391212 (E_RNA) where: Base-Base interactions energy: -362.633 where: short stacking energy: -130.555 Base-Backbone interact. energy: -1.680 local terms energy: -150.078555 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -508.302442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.302442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.134631 (E_RNA) where: Base-Base interactions energy: -375.126 where: short stacking energy: -132.080 Base-Backbone interact. energy: -0.353 local terms energy: -135.336871 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -438.153179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.153179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.126770 (E_RNA) where: Base-Base interactions energy: -329.559 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.695 local terms energy: -112.696129 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -388.896686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.896686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.227133 (E_RNA) where: Base-Base interactions energy: -296.839 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.246 local terms energy: -105.142180 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 13.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -599.202473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.202473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368452 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.000 local terms energy: -158.641669 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -596.773705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.773705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.966908 (E_RNA) where: Base-Base interactions energy: -431.910 where: short stacking energy: -164.343 Base-Backbone interact. energy: -0.001 local terms energy: -165.056086 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -553.892777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.892777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.048067 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -141.219 Base-Backbone interact. energy: 0.134 local terms energy: -150.376581 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -538.938433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628377 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -140.641 Base-Backbone interact. energy: 1.719 local terms energy: -137.759513 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -547.946871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.946871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.935716 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -145.429 Base-Backbone interact. energy: 1.446 local terms energy: -153.883508 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -537.178048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.178048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623106 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -147.049 Base-Backbone interact. energy: 0.894 local terms energy: -140.665061 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -526.511789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.511789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.569435 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -141.401 Base-Backbone interact. energy: -1.026 local terms energy: -133.628292 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -503.312436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.312436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.860491 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -132.918 Base-Backbone interact. energy: 0.665 local terms energy: -134.321960 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -440.048326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.048326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.367181 (E_RNA) where: Base-Base interactions energy: -318.168 where: short stacking energy: -109.591 Base-Backbone interact. energy: 0.681 local terms energy: -125.879925 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 3.319 (S_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: 303 Temperature: 1.350000 Total energy: -388.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.721494 (E_RNA) where: Base-Base interactions energy: -293.033 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.555 local terms energy: -107.133300 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -22.573 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: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.061862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.061862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.390408 (E_RNA) where: Base-Base interactions energy: -438.980 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.001 local terms energy: -164.408770 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -590.845715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.845715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.338197 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -170.870 Base-Backbone interact. energy: -0.001 local terms energy: -157.297373 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.492 (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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -554.346925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.899360 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.523 local terms energy: -150.386478 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -549.020859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.020859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.614927 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -140.407 Base-Backbone interact. energy: 0.735 local terms energy: -145.848801 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -541.304157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.304157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874958 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -144.140 Base-Backbone interact. energy: 1.075 local terms energy: -143.778895 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -556.885377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.885377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837869 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -143.930 Base-Backbone interact. energy: 2.068 local terms energy: -146.564060 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -525.819903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.819903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.023928 (E_RNA) where: Base-Base interactions energy: -386.610 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.550 local terms energy: -139.863955 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -501.070916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.139542 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -138.658 Base-Backbone interact. energy: 2.260 local terms energy: -131.507532 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -402.809270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.809270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.836480 (E_RNA) where: Base-Base interactions energy: -298.941 where: short stacking energy: -108.313 Base-Backbone interact. energy: 1.184 local terms energy: -116.080313 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 11.027 (S_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: 304 Temperature: 1.350000 Total energy: -426.908267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.094629 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -113.854 Base-Backbone interact. energy: 5.688 local terms energy: -98.353255 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -13.552 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -608.907503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.907503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.034401 (E_RNA) where: Base-Base interactions energy: -442.639 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.000 local terms energy: -166.395086 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -577.091811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.091811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.683970 (E_RNA) where: Base-Base interactions energy: -420.154 where: short stacking energy: -151.785 Base-Backbone interact. energy: -1.145 local terms energy: -156.384514 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -581.939919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.939919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198764 (E_RNA) where: Base-Base interactions energy: -433.168 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.006 local terms energy: -149.025086 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -543.431008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.230470 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.171 local terms energy: -148.721134 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -526.278401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.278401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.162749 (E_RNA) where: Base-Base interactions energy: -395.357 where: short stacking energy: -143.459 Base-Backbone interact. energy: 3.230 local terms energy: -135.035378 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -538.531621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.531621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.769697 (E_RNA) where: Base-Base interactions energy: -397.685 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.910 local terms energy: -141.174376 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -528.485470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.081988 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -145.158 Base-Backbone interact. energy: 0.480 local terms energy: -136.300432 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -41.435 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -506.608082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.608082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.828265 (E_RNA) where: Base-Base interactions energy: -377.882 where: short stacking energy: -134.108 Base-Backbone interact. energy: -0.082 local terms energy: -128.863633 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -385.013499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.013499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.482085 (E_RNA) where: Base-Base interactions energy: -293.751 where: short stacking energy: -97.417 Base-Backbone interact. energy: 4.182 local terms energy: -105.912600 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -11.641 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 10.469 (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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -413.238860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.238860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.027776 (E_RNA) where: Base-Base interactions energy: -311.340 where: short stacking energy: -105.263 Base-Backbone interact. energy: -1.118 local terms energy: -110.603687 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -605.112502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.112502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.228429 (E_RNA) where: Base-Base interactions energy: -434.073 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.290 local terms energy: -170.865094 where: bonds (distance) C4'-P energy: -28.348 bonds (distance) P-C4' energy: -33.735 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -563.477579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.012761 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -151.157 Base-Backbone interact. energy: 2.627 local terms energy: -153.056436 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -584.903638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031464 (E_RNA) where: Base-Base interactions energy: -433.572 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.004 local terms energy: -151.455478 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -538.683002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.683002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895666 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -150.510 Base-Backbone interact. energy: 0.014 local terms energy: -147.473691 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 1.213 (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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -539.576586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232247 (E_RNA) where: Base-Base interactions energy: -407.148 where: short stacking energy: -148.602 Base-Backbone interact. energy: 1.903 local terms energy: -134.987151 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -549.160561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.160561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590168 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -145.541 Base-Backbone interact. energy: 1.445 local terms energy: -144.078539 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -517.771832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487918 (E_RNA) where: Base-Base interactions energy: -396.046 where: short stacking energy: -143.658 Base-Backbone interact. energy: -1.136 local terms energy: -121.556144 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.716 (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: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -526.948409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.948409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.445076 (E_RNA) where: Base-Base interactions energy: -394.843 where: short stacking energy: -138.079 Base-Backbone interact. energy: 0.777 local terms energy: -133.378870 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -400.387434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.387434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.159565 (E_RNA) where: Base-Base interactions energy: -304.568 where: short stacking energy: -108.213 Base-Backbone interact. energy: 2.234 local terms energy: -105.825654 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -22.395 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: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -423.131721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.131721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.187833 (E_RNA) where: Base-Base interactions energy: -323.172 where: short stacking energy: -118.053 Base-Backbone interact. energy: -0.348 local terms energy: -105.666937 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -607.497544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.497544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.688967 (E_RNA) where: Base-Base interactions energy: -444.860 where: short stacking energy: -173.218 Base-Backbone interact. energy: -0.586 local terms energy: -162.243123 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -595.572100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.632926 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.000 local terms energy: -160.044347 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -556.681902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061699 (E_RNA) where: Base-Base interactions energy: -409.381 where: short stacking energy: -145.844 Base-Backbone interact. energy: 0.887 local terms energy: -148.567603 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -558.870325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.870325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.491397 (E_RNA) where: Base-Base interactions energy: -403.562 where: short stacking energy: -144.794 Base-Backbone interact. energy: -1.321 local terms energy: -154.607916 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -537.084313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.084313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208562 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -143.837 Base-Backbone interact. energy: -1.233 local terms energy: -143.882055 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -543.209548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.411907 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -141.052 Base-Backbone interact. energy: -1.308 local terms energy: -144.987013 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -503.961788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.961788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.224966 (E_RNA) where: Base-Base interactions energy: -380.532 where: short stacking energy: -143.440 Base-Backbone interact. energy: -2.486 local terms energy: -126.766504 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -525.726843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.726843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.738288 (E_RNA) where: Base-Base interactions energy: -393.839 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.911 local terms energy: -131.988513 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -421.379240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.379240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.610964 (E_RNA) where: Base-Base interactions energy: -318.809 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.030 local terms energy: -112.772236 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -27.421 Dist. restrs. and SS energy: 10.232 (S_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: 307 Temperature: 1.350000 Total energy: -444.890332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.890332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.437740 (E_RNA) where: Base-Base interactions energy: -333.702 where: short stacking energy: -108.661 Base-Backbone interact. energy: -0.213 local terms energy: -113.523189 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -29.596 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -601.489886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.489886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671603 (E_RNA) where: Base-Base interactions energy: -438.849 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.002 local terms energy: -162.820180 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -603.689780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.689780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973514 (E_RNA) where: Base-Base interactions energy: -443.831 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.001 local terms energy: -160.141196 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -549.337713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.337713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.070700 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.191 local terms energy: -137.645451 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -554.361072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097909 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -145.942 Base-Backbone interact. energy: -1.097 local terms energy: -149.673118 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -533.372726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.372726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.175205 (E_RNA) where: Base-Base interactions energy: -384.852 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.326 local terms energy: -149.997248 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -532.592313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.165002 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -136.295 Base-Backbone interact. energy: -1.243 local terms energy: -142.890535 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -503.603042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.603042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.864665 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -137.607 Base-Backbone interact. energy: 4.398 local terms energy: -127.764231 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -514.662120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.662120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.867883 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -131.029 Base-Backbone interact. energy: 0.168 local terms energy: -129.502748 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -452.894106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.894106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.050859 (E_RNA) where: Base-Base interactions energy: -333.150 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.178 local terms energy: -128.910960 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -414.320526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.320526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.685110 (E_RNA) where: Base-Base interactions energy: -316.970 where: short stacking energy: -108.995 Base-Backbone interact. energy: -0.677 local terms energy: -102.037619 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.730735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.730735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.934627 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -167.855 Base-Backbone interact. energy: -0.004 local terms energy: -161.946653 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -571.773256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.773256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.572323 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.950 local terms energy: -143.919038 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -576.718717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.718717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.771969 (E_RNA) where: Base-Base interactions energy: -420.727 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.001 local terms energy: -156.043356 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -532.992416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.992416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.339207 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -143.570 Base-Backbone interact. energy: 0.001 local terms energy: -133.574868 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -522.899298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.899298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.813934 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -148.394 Base-Backbone interact. energy: -2.054 local terms energy: -132.845086 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 1.915 (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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -519.810880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.810880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.402168 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -133.576 Base-Backbone interact. energy: -2.016 local terms energy: -143.284421 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.591 (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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -511.771409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.771409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.109291 (E_RNA) where: Base-Base interactions energy: -374.426 where: short stacking energy: -142.956 Base-Backbone interact. energy: 3.406 local terms energy: -143.089258 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -501.070651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.751484 (E_RNA) where: Base-Base interactions energy: -370.306 where: short stacking energy: -135.124 Base-Backbone interact. energy: 3.571 local terms energy: -135.016781 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -444.426711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.426711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.300368 (E_RNA) where: Base-Base interactions energy: -334.189 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.373 local terms energy: -111.738128 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 1.874 (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: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -408.880320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.880320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.341019 (E_RNA) where: Base-Base interactions energy: -308.540 where: short stacking energy: -113.384 Base-Backbone interact. energy: 2.763 local terms energy: -110.704889 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -593.077007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.077007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394118 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.000 local terms energy: -168.363786 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -560.004129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.328987 (E_RNA) where: Base-Base interactions energy: -426.529 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.271 local terms energy: -133.528703 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -589.364221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.364221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.560995 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.001 local terms energy: -159.586267 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -27.570 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -526.471613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.471613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.793637 (E_RNA) where: Base-Base interactions energy: -390.094 where: short stacking energy: -142.926 Base-Backbone interact. energy: 1.493 local terms energy: -139.193144 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -534.665836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.665836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464819 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.383 local terms energy: -127.769866 where: bonds (distance) C4'-P energy: -8.448 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -523.741032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.741032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.402099 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.126 local terms energy: -130.802310 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -527.725945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.725945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.589705 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -143.059 Base-Backbone interact. energy: 4.265 local terms energy: -137.500669 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -506.043119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.847552 (E_RNA) where: Base-Base interactions energy: -387.544 where: short stacking energy: -140.120 Base-Backbone interact. energy: 1.903 local terms energy: -121.206592 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -423.890367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.890367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.347074 (E_RNA) where: Base-Base interactions energy: -317.862 where: short stacking energy: -113.265 Base-Backbone interact. energy: -0.333 local terms energy: -112.151529 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 6.457 (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: 310 Temperature: 1.350000 Total energy: -431.039321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.039321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.150300 (E_RNA) where: Base-Base interactions energy: -316.791 where: short stacking energy: -109.849 Base-Backbone interact. energy: -0.609 local terms energy: -115.953173 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -599.205262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.205262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.362368 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.006 local terms energy: -166.228006 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -598.177149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.177149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.570442 (E_RNA) where: Base-Base interactions energy: -432.261 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.786 local terms energy: -165.568861 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.393 (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: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -562.485760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.485760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.733734 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -149.887 Base-Backbone interact. energy: 0.710 local terms energy: -137.503699 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -566.302334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.302334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.800240 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.050 local terms energy: -152.215072 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -520.325000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.163592 (E_RNA) where: Base-Base interactions energy: -385.386 where: short stacking energy: -137.622 Base-Backbone interact. energy: -0.130 local terms energy: -135.647801 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -526.435251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.435251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.253588 (E_RNA) where: Base-Base interactions energy: -384.815 where: short stacking energy: -134.547 Base-Backbone interact. energy: -1.325 local terms energy: -141.112822 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.818 (S_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: 311 Temperature: 1.200000 Total energy: -529.130862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.130862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.533230 (E_RNA) where: Base-Base interactions energy: -391.462 where: short stacking energy: -145.096 Base-Backbone interact. energy: -1.289 local terms energy: -138.781913 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -40.968 Dist. restrs. and SS energy: 2.402 (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: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -517.420606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.420606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.180955 (E_RNA) where: Base-Base interactions energy: -387.083 where: short stacking energy: -140.742 Base-Backbone interact. energy: -0.956 local terms energy: -133.142710 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 3.760 (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: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -431.383502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.383502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.784484 (E_RNA) where: Base-Base interactions energy: -323.082 where: short stacking energy: -116.997 Base-Backbone interact. energy: -0.128 local terms energy: -119.574518 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 11.401 (S_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: 311 Temperature: 1.350000 Total energy: -437.845595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.845595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.914067 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -127.596 Base-Backbone interact. energy: 0.578 local terms energy: -114.438766 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.491325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.491325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.686384 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.003 local terms energy: -163.055881 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -595.664136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.664136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.798452 (E_RNA) where: Base-Base interactions energy: -438.802 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.462865 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -564.860558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.860558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.177143 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -156.740 Base-Backbone interact. energy: 0.125 local terms energy: -148.647773 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -539.247706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.897688 (E_RNA) where: Base-Base interactions energy: -410.589 where: short stacking energy: -142.826 Base-Backbone interact. energy: -1.160 local terms energy: -128.148722 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -542.538699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.538699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234685 (E_RNA) where: Base-Base interactions energy: -405.167 where: short stacking energy: -148.715 Base-Backbone interact. energy: 0.061 local terms energy: -138.128296 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -41.034 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -519.955176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.955176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624936 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.463 local terms energy: -132.860877 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -523.706443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.706443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612661 (E_RNA) where: Base-Base interactions energy: -384.010 where: short stacking energy: -140.258 Base-Backbone interact. energy: -0.598 local terms energy: -140.288972 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -514.093808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.093808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.268035 (E_RNA) where: Base-Base interactions energy: -369.743 where: short stacking energy: -138.079 Base-Backbone interact. energy: -0.772 local terms energy: -145.753569 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -40.999 Dist. restrs. and SS energy: 2.174 (S_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: 312 Temperature: 1.300000 Total energy: -452.491356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.491356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.523200 (E_RNA) where: Base-Base interactions energy: -347.994 where: short stacking energy: -124.996 Base-Backbone interact. energy: -0.042 local terms energy: -110.487202 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -31.627 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -420.895582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.895582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.485299 (E_RNA) where: Base-Base interactions energy: -334.484 where: short stacking energy: -112.591 Base-Backbone interact. energy: -0.118 local terms energy: -94.883670 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 8.590 (S_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: 313 Temperature: 0.900000 Total energy: -598.989420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.989420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.195924 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.009 local terms energy: -160.330974 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -600.085933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.327011 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -170.778 Base-Backbone interact. energy: -0.002 local terms energy: -161.181899 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -559.824290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.824290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964615 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -152.352 Base-Backbone interact. energy: 2.543 local terms energy: -149.840409 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 1.140 (S_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: 313 Temperature: 1.050000 Total energy: -545.085644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.085644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679140 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -143.465 Base-Backbone interact. energy: -0.416 local terms energy: -145.530453 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -552.344796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026035 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -145.605 Base-Backbone interact. energy: -1.593 local terms energy: -148.178909 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -538.824617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.824617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241523 (E_RNA) where: Base-Base interactions energy: -405.636 where: short stacking energy: -143.303 Base-Backbone interact. energy: 0.560 local terms energy: -137.165934 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 3.417 (S_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: 313 Temperature: 1.200000 Total energy: -513.757843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.757843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464318 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -141.623 Base-Backbone interact. energy: -0.871 local terms energy: -121.170217 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -462.204862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.204862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830356 (E_RNA) where: Base-Base interactions energy: -348.476 where: short stacking energy: -131.876 Base-Backbone interact. energy: -1.232 local terms energy: -119.817337 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.695 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -477.776852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.776852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.610362 (E_RNA) where: Base-Base interactions energy: -356.307 where: short stacking energy: -131.732 Base-Backbone interact. energy: 2.917 local terms energy: -126.220576 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -420.266661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.266661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.653952 (E_RNA) where: Base-Base interactions energy: -314.092 where: short stacking energy: -108.147 Base-Backbone interact. energy: 1.548 local terms energy: -115.109894 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -34.843 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -597.320535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.413698 (E_RNA) where: Base-Base interactions energy: -436.792 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -160.620437 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -599.864515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.864515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.465815 (E_RNA) where: Base-Base interactions energy: -428.790 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.241 local terms energy: -172.115939 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -557.727601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180783 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -146.371 Base-Backbone interact. energy: -1.055 local terms energy: -157.296655 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 2.453 (S_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: 314 Temperature: 1.050000 Total energy: -551.029952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.029952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742320 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.200 local terms energy: -138.436591 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 1.712 (S_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: 314 Temperature: 1.100000 Total energy: -553.583761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.989425 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.276 local terms energy: -143.324838 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -538.938358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.938358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.613195 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.394 local terms energy: -141.381013 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -520.612274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.612274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.339001 (E_RNA) where: Base-Base interactions energy: -383.838 where: short stacking energy: -137.728 Base-Backbone interact. energy: 0.641 local terms energy: -139.142769 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -487.739411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.739411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.403480 (E_RNA) where: Base-Base interactions energy: -363.514 where: short stacking energy: -129.055 Base-Backbone interact. energy: -0.703 local terms energy: -132.185964 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -36.348 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: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -492.005256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.005256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.178813 (E_RNA) where: Base-Base interactions energy: -369.724 where: short stacking energy: -134.599 Base-Backbone interact. energy: -1.444 local terms energy: -126.010291 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -421.717175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.717175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.862578 (E_RNA) where: Base-Base interactions energy: -322.035 where: short stacking energy: -102.622 Base-Backbone interact. energy: 0.170 local terms energy: -109.997056 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 10.145 (S_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: 315 Temperature: 0.900000 Total energy: -597.801886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.801886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.832754 (E_RNA) where: Base-Base interactions energy: -430.744 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.084 local terms energy: -167.004783 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -51.248 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -602.868038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.056393 (E_RNA) where: Base-Base interactions energy: -439.534 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.002 local terms energy: -163.521014 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -52.260 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -559.372956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.372956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793082 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -145.888 Base-Backbone interact. energy: 3.161 local terms energy: -149.513640 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -558.694857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.694857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.149135 (E_RNA) where: Base-Base interactions energy: -415.273 where: short stacking energy: -152.874 Base-Backbone interact. energy: 2.374 local terms energy: -146.250168 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -42.407 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -554.250775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.748297 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -145.273 Base-Backbone interact. energy: -0.273 local terms energy: -142.278547 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -536.033521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.915660 (E_RNA) where: Base-Base interactions energy: -401.011 where: short stacking energy: -153.437 Base-Backbone interact. energy: 0.981 local terms energy: -136.885782 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -516.866767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.866767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540013 (E_RNA) where: Base-Base interactions energy: -372.191 where: short stacking energy: -133.877 Base-Backbone interact. energy: 2.533 local terms energy: -149.882276 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -516.147181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.147181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.253631 (E_RNA) where: Base-Base interactions energy: -378.871 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.997 local terms energy: -138.384902 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 2.106 (S_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: 315 Temperature: 1.300000 Total energy: -492.124406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.124406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.872022 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -132.493 Base-Backbone interact. energy: 0.190 local terms energy: -131.767154 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 3.748 (S_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: 315 Temperature: 1.350000 Total energy: -413.742907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.742907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.141861 (E_RNA) where: Base-Base interactions energy: -307.860 where: short stacking energy: -117.447 Base-Backbone interact. energy: 1.043 local terms energy: -114.325419 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 7.399 (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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -602.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529580 (E_RNA) where: Base-Base interactions energy: -441.258 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.001 local terms energy: -161.271166 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -593.983022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.983022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.244803 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.001 local terms energy: -167.530907 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -560.578961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.578961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.093658 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -148.079 Base-Backbone interact. energy: 0.231 local terms energy: -154.743575 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -550.883713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.883713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.503652 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -146.085 Base-Backbone interact. energy: 1.634 local terms energy: -154.006913 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -530.377490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.403244 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -143.861 Base-Backbone interact. energy: -1.138 local terms energy: -136.649078 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -528.557431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466101 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.039 local terms energy: -132.277652 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -516.886149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.886149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.560783 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -138.615 Base-Backbone interact. energy: -0.049 local terms energy: -135.667827 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 3.675 (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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -502.729154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.729154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.170076 (E_RNA) where: Base-Base interactions energy: -383.308 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.464 local terms energy: -122.397998 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -449.071702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.071702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.105077 (E_RNA) where: Base-Base interactions energy: -345.192 where: short stacking energy: -122.889 Base-Backbone interact. energy: 4.477 local terms energy: -111.390061 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -29.714 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -472.013235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.013235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.740541 (E_RNA) where: Base-Base interactions energy: -340.577 where: short stacking energy: -126.097 Base-Backbone interact. energy: 0.048 local terms energy: -135.212005 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 3.727 (S_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: 317 Temperature: 0.900000 Total energy: -603.043089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.043089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.461061 (E_RNA) where: Base-Base interactions energy: -426.961 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.003 local terms energy: -176.497041 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -563.320547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.326138 (E_RNA) where: Base-Base interactions energy: -408.144 where: short stacking energy: -144.119 Base-Backbone interact. energy: -0.851 local terms energy: -155.331763 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -597.544970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.544970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.645772 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -169.050 Base-Backbone interact. energy: -0.000 local terms energy: -155.087099 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -35.215 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -545.889600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.889600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956591 (E_RNA) where: Base-Base interactions energy: -402.130 where: short stacking energy: -146.779 Base-Backbone interact. energy: -1.195 local terms energy: -143.631536 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -539.789594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.789594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.838802 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -151.065 Base-Backbone interact. energy: -1.988 local terms energy: -132.131033 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -529.330147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.563190 (E_RNA) where: Base-Base interactions energy: -395.604 where: short stacking energy: -146.800 Base-Backbone interact. energy: 2.929 local terms energy: -137.888633 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -39.995 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -529.853550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.853550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.283272 (E_RNA) where: Base-Base interactions energy: -397.548 where: short stacking energy: -142.210 Base-Backbone interact. energy: -0.496 local terms energy: -132.239261 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -517.902490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.902490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923403 (E_RNA) where: Base-Base interactions energy: -386.060 where: short stacking energy: -139.656 Base-Backbone interact. energy: 0.837 local terms energy: -133.700661 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -438.661622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.661622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.476381 (E_RNA) where: Base-Base interactions energy: -325.861 where: short stacking energy: -118.103 Base-Backbone interact. energy: -1.019 local terms energy: -114.595517 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -476.100060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.100060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.345502 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -135.329 Base-Backbone interact. energy: 5.752 local terms energy: -131.920269 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -599.648523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.648523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.810042 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -171.350 Base-Backbone interact. energy: -0.004 local terms energy: -155.682523 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -564.937773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.937773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405744 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.751 local terms energy: -147.815732 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -579.284228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710565 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -161.237 Base-Backbone interact. energy: -0.002 local terms energy: -159.921011 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -538.467660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.467660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.621357 (E_RNA) where: Base-Base interactions energy: -400.652 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.192 local terms energy: -139.777959 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 2.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -544.230489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.189493 (E_RNA) where: Base-Base interactions energy: -404.925 where: short stacking energy: -146.298 Base-Backbone interact. energy: -2.027 local terms energy: -138.237511 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -524.408059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.084091 (E_RNA) where: Base-Base interactions energy: -392.260 where: short stacking energy: -145.807 Base-Backbone interact. energy: 0.278 local terms energy: -134.101757 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 1.676 (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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -511.800373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.800373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.756210 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -139.973 Base-Backbone interact. energy: -1.036 local terms energy: -145.392698 where: bonds (distance) C4'-P energy: -34.076 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -506.665411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.665411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.836397 (E_RNA) where: Base-Base interactions energy: -373.054 where: short stacking energy: -134.673 Base-Backbone interact. energy: -1.580 local terms energy: -134.201790 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 2.171 (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: 318 Temperature: 1.300000 Total energy: -469.094243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.094243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.957166 (E_RNA) where: Base-Base interactions energy: -351.057 where: short stacking energy: -123.947 Base-Backbone interact. energy: 0.134 local terms energy: -120.034465 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -34.056 Dist. restrs. and SS energy: 1.863 (S_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: 318 Temperature: 1.350000 Total energy: -429.373181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.373181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.106256 (E_RNA) where: Base-Base interactions energy: -324.652 where: short stacking energy: -119.477 Base-Backbone interact. energy: -0.146 local terms energy: -110.308554 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 5.733 (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: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -598.537806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.537806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614365 (E_RNA) where: Base-Base interactions energy: -436.743 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.213 local terms energy: -161.658096 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -594.837821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.837821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.167605 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.001 local terms energy: -165.497645 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -561.409577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.869881 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -146.895 Base-Backbone interact. energy: -1.166 local terms energy: -156.404077 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -560.630353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.630353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362021 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -154.920 Base-Backbone interact. energy: 1.082 local terms energy: -143.745363 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -545.284053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.284053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.956172 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -149.239 Base-Backbone interact. energy: 0.813 local terms energy: -145.223652 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -521.541373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.541373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.755168 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.618 local terms energy: -127.198718 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -517.661919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.352387 (E_RNA) where: Base-Base interactions energy: -394.179 where: short stacking energy: -141.626 Base-Backbone interact. energy: 1.454 local terms energy: -125.627830 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -38.840 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -522.705073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.705073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.171876 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -134.472 Base-Backbone interact. energy: -0.413 local terms energy: -144.390348 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -474.875620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.875620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.413523 (E_RNA) where: Base-Base interactions energy: -364.751 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.123 local terms energy: -112.539210 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 2.538 (S_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: 319 Temperature: 1.350000 Total energy: -446.879545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.879545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.615278 (E_RNA) where: Base-Base interactions energy: -347.790 where: short stacking energy: -126.803 Base-Backbone interact. energy: -0.380 local terms energy: -108.214407 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -595.202217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767062 (E_RNA) where: Base-Base interactions energy: -445.045 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.002 local terms energy: -150.719266 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -581.342062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.342062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.590067 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.249 local terms energy: -154.939221 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.248 (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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -551.395067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.395067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819446 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -144.887 Base-Backbone interact. energy: -1.198 local terms energy: -151.231347 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -42.493 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -550.952720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.952720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.588898 (E_RNA) where: Base-Base interactions energy: -412.308 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.001 local terms energy: -139.279634 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -541.408087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.465883 (E_RNA) where: Base-Base interactions energy: -398.514 where: short stacking energy: -148.488 Base-Backbone interact. energy: 1.056 local terms energy: -145.008028 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -538.140723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436396 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -139.275 Base-Backbone interact. energy: 2.284 local terms energy: -144.229452 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -516.170188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.170188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.584102 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -146.964 Base-Backbone interact. energy: 0.873 local terms energy: -126.248500 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 1.414 (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: 9 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -507.599863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.599863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893294 (E_RNA) where: Base-Base interactions energy: -378.186 where: short stacking energy: -139.382 Base-Backbone interact. energy: 1.899 local terms energy: -133.606723 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -36.682 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: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -473.739604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.739604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.741723 (E_RNA) where: Base-Base interactions energy: -348.454 where: short stacking energy: -126.611 Base-Backbone interact. energy: -0.230 local terms energy: -131.057938 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 6.002 (S_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: 320 Temperature: 1.350000 Total energy: -431.431944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.431944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.980490 (E_RNA) where: Base-Base interactions energy: -321.253 where: short stacking energy: -117.611 Base-Backbone interact. energy: -0.090 local terms energy: -114.637491 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -583.851585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.851585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.038266 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.003 local terms energy: -149.747723 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -588.188290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394651 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -161.115 Base-Backbone interact. energy: 0.389 local terms energy: -162.195031 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -562.965498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.384871 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -141.874 Base-Backbone interact. energy: -1.263 local terms energy: -155.980303 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -538.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.575597 (E_RNA) where: Base-Base interactions energy: -402.887 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.268 local terms energy: -136.420836 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.631 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -541.543915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.543915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659194 (E_RNA) where: Base-Base interactions energy: -404.174 where: short stacking energy: -148.776 Base-Backbone interact. energy: 0.633 local terms energy: -139.118060 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -544.423622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.423622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.209154 (E_RNA) where: Base-Base interactions energy: -410.368 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.400 local terms energy: -134.441033 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -530.271483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.271483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.395619 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.458 local terms energy: -147.690562 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 5.124 (S_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: 321 Temperature: 1.250000 Total energy: -506.215457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.215457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.932092 (E_RNA) where: Base-Base interactions energy: -370.046 where: short stacking energy: -133.201 Base-Backbone interact. energy: 0.656 local terms energy: -137.542805 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -483.295703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.295703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.402348 (E_RNA) where: Base-Base interactions energy: -363.006 where: short stacking energy: -128.704 Base-Backbone interact. energy: -0.712 local terms energy: -120.684293 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -449.399878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.399878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.246657 (E_RNA) where: Base-Base interactions energy: -338.208 where: short stacking energy: -124.888 Base-Backbone interact. energy: 0.720 local terms energy: -120.758886 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 8.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -596.686897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769918 (E_RNA) where: Base-Base interactions energy: -431.035 where: short stacking energy: -157.815 Base-Backbone interact. energy: -0.004 local terms energy: -168.501508 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -581.029076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252843 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.002 local terms energy: -157.329809 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -544.276172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.276172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052294 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.533 local terms energy: -148.399344 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -554.038940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.038940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.545961 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -147.183 Base-Backbone interact. energy: -0.669 local terms energy: -145.333976 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -551.143053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.614325 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.976 local terms energy: -144.837080 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -545.453577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.453577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.413546 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -146.378 Base-Backbone interact. energy: 1.796 local terms energy: -142.740545 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -513.223690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.223690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445053 (E_RNA) where: Base-Base interactions energy: -383.143 where: short stacking energy: -144.107 Base-Backbone interact. energy: 1.825 local terms energy: -138.127535 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -503.844627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.844627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.729013 (E_RNA) where: Base-Base interactions energy: -377.078 where: short stacking energy: -134.257 Base-Backbone interact. energy: 0.960 local terms energy: -129.611066 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -477.941828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.941828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.708338 (E_RNA) where: Base-Base interactions energy: -344.596 where: short stacking energy: -124.122 Base-Backbone interact. energy: -0.147 local terms energy: -136.965338 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 3.767 (S_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: 322 Temperature: 1.350000 Total energy: -456.438845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.438845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.521479 (E_RNA) where: Base-Base interactions energy: -335.152 where: short stacking energy: -125.263 Base-Backbone interact. energy: -0.436 local terms energy: -123.933777 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 3.083 (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: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -594.370308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.370308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654073 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.009 local terms energy: -172.653623 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -585.873889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.873889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.012195 (E_RNA) where: Base-Base interactions energy: -426.573 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.000 local terms energy: -159.439077 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -557.375956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.541223 (E_RNA) where: Base-Base interactions energy: -411.197 where: short stacking energy: -149.737 Base-Backbone interact. energy: 3.120 local terms energy: -150.464008 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -546.485703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.485703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.091807 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.026 local terms energy: -137.096919 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -536.673795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.673795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.522155 (E_RNA) where: Base-Base interactions energy: -402.928 where: short stacking energy: -148.971 Base-Backbone interact. energy: -1.144 local terms energy: -134.450064 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.848 (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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -539.819918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.819918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.561519 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.208 local terms energy: -137.995283 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -520.756776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.756776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.451007 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -142.243 Base-Backbone interact. energy: 1.477 local terms energy: -134.354195 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -498.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.860665 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -136.058 Base-Backbone interact. energy: 0.008 local terms energy: -130.145945 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 2.138 (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: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -481.036038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.036038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.034431 (E_RNA) where: Base-Base interactions energy: -354.931 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.167 local terms energy: -127.936665 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -453.558396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.558396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.230503 (E_RNA) where: Base-Base interactions energy: -336.451 where: short stacking energy: -116.349 Base-Backbone interact. energy: -0.586 local terms energy: -123.193267 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.510558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.674273 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -171.737914 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -581.770806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.770806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.003913 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.001 local terms energy: -155.582044 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -573.979958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.979958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505999 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -158.013 Base-Backbone interact. energy: -1.170 local terms energy: -153.145938 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -27.834 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -556.360071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.822875 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -149.386 Base-Backbone interact. energy: 2.386 local terms energy: -150.416496 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -563.327643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052099 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.413 local terms energy: -152.853942 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -41.358 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -542.748100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.171372 (E_RNA) where: Base-Base interactions energy: -403.414 where: short stacking energy: -143.197 Base-Backbone interact. energy: 0.445 local terms energy: -141.202807 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -534.480488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.480488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.973685 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -144.717 Base-Backbone interact. energy: 1.418 local terms energy: -133.157696 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -509.245701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.245701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.803561 (E_RNA) where: Base-Base interactions energy: -381.069 where: short stacking energy: -132.964 Base-Backbone interact. energy: -0.125 local terms energy: -129.610065 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -469.361616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.361616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.815006 (E_RNA) where: Base-Base interactions energy: -347.075 where: short stacking energy: -132.479 Base-Backbone interact. energy: -0.082 local terms energy: -126.157914 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -454.259986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.259986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.216221 (E_RNA) where: Base-Base interactions energy: -330.440 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.444 local terms energy: -126.332397 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -604.550686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.550686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777760 (E_RNA) where: Base-Base interactions energy: -435.118 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.002 local terms energy: -169.658070 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -583.504691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.083223 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -160.282 Base-Backbone interact. energy: -0.001 local terms energy: -155.428033 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -570.105273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.105273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.475431 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -152.657 Base-Backbone interact. energy: -1.281 local terms energy: -152.004032 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -550.903293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.903293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685596 (E_RNA) where: Base-Base interactions energy: -408.156 where: short stacking energy: -148.627 Base-Backbone interact. energy: -0.248 local terms energy: -143.281026 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -537.645395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.645395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.971121 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -141.691 Base-Backbone interact. energy: -0.939 local terms energy: -136.973601 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 1.326 (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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -513.827014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.827014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967134 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -141.728 Base-Backbone interact. energy: -1.465 local terms energy: -129.545897 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 2.140 (S_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: 325 Temperature: 1.200000 Total energy: -524.505437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.505437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.063418 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.980 local terms energy: -152.055390 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -510.206643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.206643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.294648 (E_RNA) where: Base-Base interactions energy: -381.060 where: short stacking energy: -138.284 Base-Backbone interact. energy: 2.818 local terms energy: -133.052090 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -453.850893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.850893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.527158 (E_RNA) where: Base-Base interactions energy: -338.773 where: short stacking energy: -120.358 Base-Backbone interact. energy: -0.318 local terms energy: -119.710732 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -459.021383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.021383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.650799 (E_RNA) where: Base-Base interactions energy: -345.054 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.847 local terms energy: -115.749763 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 2.629 (S_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: 326 Temperature: 0.900000 Total energy: -599.747810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.747810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939656 (E_RNA) where: Base-Base interactions energy: -435.487 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -164.451714 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -593.052544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.052544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.473874 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.004 local terms energy: -160.023954 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -555.949944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.949944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307218 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -141.413 Base-Backbone interact. energy: 2.006 local terms energy: -154.367391 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -556.659116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.659116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.102001 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -148.613 Base-Backbone interact. energy: 1.822 local terms energy: -142.505805 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -539.400098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.400098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119182 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -148.130 Base-Backbone interact. energy: -1.751 local terms energy: -131.382042 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -536.176280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679583 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -151.235 Base-Backbone interact. energy: -1.075 local terms energy: -140.323259 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -514.897109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.897109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.488883 (E_RNA) where: Base-Base interactions energy: -381.360 where: short stacking energy: -133.731 Base-Backbone interact. energy: -1.028 local terms energy: -135.192339 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -521.485012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.485012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.843487 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -142.320 Base-Backbone interact. energy: 0.153 local terms energy: -130.020796 where: bonds (distance) C4'-P energy: -11.447 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -489.866272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.761818 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -131.918 Base-Backbone interact. energy: 2.017 local terms energy: -130.940218 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 1.896 (S_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: 326 Temperature: 1.350000 Total energy: -446.501442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.501442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.269973 (E_RNA) where: Base-Base interactions energy: -338.227 where: short stacking energy: -121.711 Base-Backbone interact. energy: -0.110 local terms energy: -112.862197 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -602.744648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.744648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.850928 (E_RNA) where: Base-Base interactions energy: -431.518 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.001 local terms energy: -171.332634 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -597.474175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.474175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578074 (E_RNA) where: Base-Base interactions energy: -443.388 where: short stacking energy: -168.996 Base-Backbone interact. energy: -0.157 local terms energy: -154.032991 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -559.838620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.838620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143683 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.606 local terms energy: -147.196969 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -551.245372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.245372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.063255 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -152.347 Base-Backbone interact. energy: 0.662 local terms energy: -141.793034 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.818 (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: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -548.655042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.655042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289164 (E_RNA) where: Base-Base interactions energy: -404.309 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.451 local terms energy: -145.090024 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -33.900 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -522.588918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.588918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.710442 (E_RNA) where: Base-Base interactions energy: -381.412 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.580 local terms energy: -143.082416 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -517.048954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.048954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.062625 (E_RNA) where: Base-Base interactions energy: -388.107 where: short stacking energy: -141.240 Base-Backbone interact. energy: -0.068 local terms energy: -134.407421 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -485.285224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.285224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.677585 (E_RNA) where: Base-Base interactions energy: -362.225 where: short stacking energy: -126.808 Base-Backbone interact. energy: 2.082 local terms energy: -127.535277 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 2.392 (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: 2 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -497.087305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.087305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143256 (E_RNA) where: Base-Base interactions energy: -371.338 where: short stacking energy: -134.760 Base-Backbone interact. energy: -0.609 local terms energy: -126.196503 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 1.056 (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: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -438.892540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.892540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.164619 (E_RNA) where: Base-Base interactions energy: -326.433 where: short stacking energy: -112.498 Base-Backbone interact. energy: -1.434 local terms energy: -115.297907 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -602.403580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.403580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.537560 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.001 local terms energy: -164.198650 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -604.266269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.266269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460503 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.238 local terms energy: -166.161285 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -556.883523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.883523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335086 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.282 local terms energy: -137.558875 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -552.522669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.522669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.252714 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -151.112 Base-Backbone interact. energy: 3.660 local terms energy: -148.332907 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -551.426065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072149 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -153.148 Base-Backbone interact. energy: -1.140 local terms energy: -147.191398 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -39.746 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -510.873997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.862227 (E_RNA) where: Base-Base interactions energy: -379.662 where: short stacking energy: -142.752 Base-Backbone interact. energy: 3.457 local terms energy: -136.154834 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -530.612104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.612104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.530790 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -146.128 Base-Backbone interact. energy: -1.229 local terms energy: -141.269488 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -488.208086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.208086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.609416 (E_RNA) where: Base-Base interactions energy: -357.220 where: short stacking energy: -124.036 Base-Backbone interact. energy: 0.551 local terms energy: -132.940901 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.401 (S_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: -511.387738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.624121 (E_RNA) where: Base-Base interactions energy: -372.757 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.631 local terms energy: -140.236457 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -431.913190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.913190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.790566 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -117.803 Base-Backbone interact. energy: 5.397 local terms energy: -121.322746 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -600.962075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.962075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.188405 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.447 local terms energy: -163.977988 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -595.693130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913676 (E_RNA) where: Base-Base interactions energy: -433.682 where: short stacking energy: -163.165 Base-Backbone interact. energy: 0.237 local terms energy: -162.469158 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -558.396089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.396089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.992665 (E_RNA) where: Base-Base interactions energy: -417.043 where: short stacking energy: -154.814 Base-Backbone interact. energy: -1.377 local terms energy: -140.573395 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -557.754559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.754559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.442746 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.857 local terms energy: -146.418380 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -544.956314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187406 (E_RNA) where: Base-Base interactions energy: -405.511 where: short stacking energy: -145.506 Base-Backbone interact. energy: -0.510 local terms energy: -141.012700 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -537.725347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.989261 (E_RNA) where: Base-Base interactions energy: -393.388 where: short stacking energy: -143.387 Base-Backbone interact. energy: -1.029 local terms energy: -144.808718 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -506.230363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.230363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.685098 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -135.182 Base-Backbone interact. energy: 1.137 local terms energy: -128.691138 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -499.116565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.116565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207273 (E_RNA) where: Base-Base interactions energy: -382.381 where: short stacking energy: -135.023 Base-Backbone interact. energy: 0.676 local terms energy: -123.502238 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 6.091 (S_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: 329 Temperature: 1.300000 Total energy: -489.602171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.602171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.295066 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -129.971 Base-Backbone interact. energy: -1.000 local terms energy: -119.838694 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -438.909032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.909032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.585304 (E_RNA) where: Base-Base interactions energy: -329.371 where: short stacking energy: -129.007 Base-Backbone interact. energy: -0.278 local terms energy: -113.936480 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 4.676 (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: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -607.353237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.353237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.565144 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.412 local terms energy: -168.472563 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -587.864279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.864279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.367915 (E_RNA) where: Base-Base interactions energy: -428.547 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.085 local terms energy: -159.736259 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -568.455187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.455187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.962452 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -152.920 Base-Backbone interact. energy: -1.587 local terms energy: -143.833806 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -564.460152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.460152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615993 (E_RNA) where: Base-Base interactions energy: -420.621 where: short stacking energy: -152.643 Base-Backbone interact. energy: 1.796 local terms energy: -145.791116 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -532.862372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.862372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.089997 (E_RNA) where: Base-Base interactions energy: -401.662 where: short stacking energy: -144.639 Base-Backbone interact. energy: -1.553 local terms energy: -129.875189 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -546.608269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.608269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.540744 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -144.161 Base-Backbone interact. energy: -2.333 local terms energy: -141.524724 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.932 (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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -511.398803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.398803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.162834 (E_RNA) where: Base-Base interactions energy: -368.935 where: short stacking energy: -132.368 Base-Backbone interact. energy: -0.100 local terms energy: -143.127664 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -497.522571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.522571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.937732 (E_RNA) where: Base-Base interactions energy: -371.648 where: short stacking energy: -136.846 Base-Backbone interact. energy: 1.509 local terms energy: -128.798936 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -489.051525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.051525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.345841 (E_RNA) where: Base-Base interactions energy: -366.124 where: short stacking energy: -131.444 Base-Backbone interact. energy: -0.914 local terms energy: -124.307891 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -38.108 Dist. restrs. and SS energy: 2.294 (S_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: 330 Temperature: 1.350000 Total energy: -431.213770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.213770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.424053 (E_RNA) where: Base-Base interactions energy: -315.173 where: short stacking energy: -120.836 Base-Backbone interact. energy: -0.841 local terms energy: -121.409500 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -30.623 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -597.311797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637437 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.001 local terms energy: -156.883449 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -563.841063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248907 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -148.292 Base-Backbone interact. energy: -1.475 local terms energy: -154.254406 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -597.752435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.752435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114083 (E_RNA) where: Base-Base interactions energy: -431.601 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.001 local terms energy: -166.512023 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -554.459633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.459633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.544653 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.672 local terms energy: -146.294708 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -41.763 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -541.721968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.721968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333715 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.138 local terms energy: -146.434341 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -537.673204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.060629 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -141.559 Base-Backbone interact. energy: -1.140 local terms energy: -141.906596 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.387 (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: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -512.977775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.977775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.435468 (E_RNA) where: Base-Base interactions energy: -380.845 where: short stacking energy: -132.248 Base-Backbone interact. energy: 1.775 local terms energy: -135.365877 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -503.776803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.776803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.712007 (E_RNA) where: Base-Base interactions energy: -376.601 where: short stacking energy: -132.903 Base-Backbone interact. energy: 0.431 local terms energy: -128.541860 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.935 (S_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: 331 Temperature: 1.300000 Total energy: -489.629369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.629369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.386884 (E_RNA) where: Base-Base interactions energy: -361.800 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.359 local terms energy: -131.227928 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 3.758 (S_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: 331 Temperature: 1.350000 Total energy: -436.182683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.182683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.207698 (E_RNA) where: Base-Base interactions energy: -339.996 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.030 local terms energy: -110.182253 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -33.596 Dist. restrs. and SS energy: 14.025 (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: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -599.418225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.418225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514181 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -163.921342 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -51.817 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -561.236147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.473548 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.880 local terms energy: -151.693807 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -592.667093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.794474 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.001 local terms energy: -156.112638 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -542.766719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936333 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -142.659 Base-Backbone interact. energy: -0.240 local terms energy: -141.012938 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -544.941958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.675504 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -147.240 Base-Backbone interact. energy: -1.099 local terms energy: -152.371171 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -538.181054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.181054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183013 (E_RNA) where: Base-Base interactions energy: -406.621 where: short stacking energy: -145.237 Base-Backbone interact. energy: -0.340 local terms energy: -132.222613 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -515.926457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.926457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.042716 (E_RNA) where: Base-Base interactions energy: -390.183 where: short stacking energy: -134.884 Base-Backbone interact. energy: -0.240 local terms energy: -126.620058 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -522.108869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.793601 (E_RNA) where: Base-Base interactions energy: -394.046 where: short stacking energy: -144.829 Base-Backbone interact. energy: 1.331 local terms energy: -130.078084 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -495.796017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.796017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.619393 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -140.806 Base-Backbone interact. energy: -0.755 local terms energy: -115.833152 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -452.045682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.045682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.735914 (E_RNA) where: Base-Base interactions energy: -336.924 where: short stacking energy: -124.168 Base-Backbone interact. energy: 1.811 local terms energy: -121.622765 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -599.728908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.728908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998657 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -165.633 Base-Backbone interact. energy: -0.001 local terms energy: -165.241355 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -595.582954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.582954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.809029 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -161.236 Base-Backbone interact. energy: -0.044 local terms energy: -160.045259 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -575.018598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967749 (E_RNA) where: Base-Base interactions energy: -425.064 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.795 local terms energy: -150.545602 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -536.855139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.845454 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -141.455 Base-Backbone interact. energy: 2.457 local terms energy: -145.089310 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -543.232597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.816809 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -140.352 Base-Backbone interact. energy: 2.538 local terms energy: -148.979373 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -543.113219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.113219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666556 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.778 local terms energy: -137.357220 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -510.531308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.531308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.771778 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -133.004 Base-Backbone interact. energy: -0.275 local terms energy: -142.754948 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -497.324725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.324725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.304988 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -134.755 Base-Backbone interact. energy: -0.655 local terms energy: -128.990243 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -474.264467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.264467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.881204 (E_RNA) where: Base-Base interactions energy: -349.407 where: short stacking energy: -124.932 Base-Backbone interact. energy: 3.876 local terms energy: -130.349646 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -472.310180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.310180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.305968 (E_RNA) where: Base-Base interactions energy: -351.941 where: short stacking energy: -125.004 Base-Backbone interact. energy: -1.408 local terms energy: -120.957350 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 1.996 (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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -600.404334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.404334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668776 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.012 local terms energy: -161.141183 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -596.263209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.263209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.380145 (E_RNA) where: Base-Base interactions energy: -434.601 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.009 local terms energy: -162.477775 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -545.621508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390865 (E_RNA) where: Base-Base interactions energy: -400.382 where: short stacking energy: -148.158 Base-Backbone interact. energy: -1.575 local terms energy: -146.434287 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 2.769 (S_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: -561.919591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.919591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.225389 (E_RNA) where: Base-Base interactions energy: -416.430 where: short stacking energy: -148.711 Base-Backbone interact. energy: -1.289 local terms energy: -144.581416 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -555.078952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.078952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.274611 (E_RNA) where: Base-Base interactions energy: -408.133 where: short stacking energy: -152.021 Base-Backbone interact. energy: 0.458 local terms energy: -148.599946 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -529.385584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.437600 (E_RNA) where: Base-Base interactions energy: -391.947 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.339 local terms energy: -139.151410 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -505.306566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.306566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.893292 (E_RNA) where: Base-Base interactions energy: -371.474 where: short stacking energy: -141.109 Base-Backbone interact. energy: -0.183 local terms energy: -136.236885 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -497.017417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.017417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.775869 (E_RNA) where: Base-Base interactions energy: -367.685 where: short stacking energy: -136.983 Base-Backbone interact. energy: -0.720 local terms energy: -132.471826 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -496.271972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.361175 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -133.393 Base-Backbone interact. energy: -0.677 local terms energy: -123.767760 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 1.089 (S_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: 334 Temperature: 1.350000 Total energy: -461.011171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.011171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.645463 (E_RNA) where: Base-Base interactions energy: -345.831 where: short stacking energy: -137.528 Base-Backbone interact. energy: 0.342 local terms energy: -121.156592 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -30.129 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: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -606.002388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.002388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.088023 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.010 local terms energy: -169.799022 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -598.429494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925312 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.004 local terms energy: -171.419451 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -546.755836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.755836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.092649 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -146.845 Base-Backbone interact. energy: 0.731 local terms energy: -139.220726 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -552.887935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.455606 (E_RNA) where: Base-Base interactions energy: -400.681 where: short stacking energy: -148.800 Base-Backbone interact. energy: -0.169 local terms energy: -152.605791 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -555.622577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368564 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -151.455 Base-Backbone interact. energy: -1.181 local terms energy: -147.328202 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -514.373573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.373573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.740884 (E_RNA) where: Base-Base interactions energy: -383.105 where: short stacking energy: -140.207 Base-Backbone interact. energy: -1.873 local terms energy: -131.762839 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -508.247651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.247651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.551004 (E_RNA) where: Base-Base interactions energy: -368.945 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.278 local terms energy: -142.327705 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 3.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -508.443595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.443595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.804095 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.257 local terms energy: -128.784165 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 3.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -462.936333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.936333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.014758 (E_RNA) where: Base-Base interactions energy: -344.993 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.691 local terms energy: -120.331406 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -35.275 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: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -431.075142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.075142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.538302 (E_RNA) where: Base-Base interactions energy: -321.157 where: short stacking energy: -112.083 Base-Backbone interact. energy: -1.581 local terms energy: -117.800056 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -31.338 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: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -604.107087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.107087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.342380 (E_RNA) where: Base-Base interactions energy: -430.474 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.041 local terms energy: -173.826940 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -589.779717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.779717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012464 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.286309 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -556.109602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.109602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322607 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -146.216 Base-Backbone interact. energy: 0.064 local terms energy: -148.540031 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -546.590986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.113354 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -143.207 Base-Backbone interact. energy: 1.709 local terms energy: -144.646994 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -518.913476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.913476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.324525 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -137.186 Base-Backbone interact. energy: 0.689 local terms energy: -129.287403 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -535.360610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.262664 (E_RNA) where: Base-Base interactions energy: -395.778 where: short stacking energy: -140.559 Base-Backbone interact. energy: -1.097 local terms energy: -139.387728 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -497.866309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.866309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563648 (E_RNA) where: Base-Base interactions energy: -365.882 where: short stacking energy: -132.455 Base-Backbone interact. energy: 0.317 local terms energy: -134.998559 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 2.697 (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: 336 Temperature: 1.250000 Total energy: -483.868332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.868332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.633421 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -128.814 Base-Backbone interact. energy: 4.190 local terms energy: -126.750361 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 2.765 (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: 336 Temperature: 1.300000 Total energy: -458.680132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.680132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.581689 (E_RNA) where: Base-Base interactions energy: -349.240 where: short stacking energy: -121.671 Base-Backbone interact. energy: -1.510 local terms energy: -117.831370 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 9.902 (S_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: -449.929091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.929091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.225547 (E_RNA) where: Base-Base interactions energy: -354.992 where: short stacking energy: -123.411 Base-Backbone interact. energy: 1.156 local terms energy: -98.389862 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -593.760855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.884602 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -154.145 Base-Backbone interact. energy: -0.002 local terms energy: -168.645024 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -592.431221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.431221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.753655 (E_RNA) where: Base-Base interactions energy: -434.034 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.006 local terms energy: -158.714245 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -570.795468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097912 (E_RNA) where: Base-Base interactions energy: -421.400 where: short stacking energy: -155.522 Base-Backbone interact. energy: 3.359 local terms energy: -153.060317 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -41.612 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -522.100428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.407317 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -139.470 Base-Backbone interact. energy: -0.556 local terms energy: -135.575974 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -538.073524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.341355 (E_RNA) where: Base-Base interactions energy: -400.090 where: short stacking energy: -139.885 Base-Backbone interact. energy: 1.216 local terms energy: -140.467941 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -42.080 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -505.164374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.164374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.249591 (E_RNA) where: Base-Base interactions energy: -376.988 where: short stacking energy: -134.488 Base-Backbone interact. energy: -1.386 local terms energy: -130.875706 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -531.191488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.191488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968549 (E_RNA) where: Base-Base interactions energy: -395.810 where: short stacking energy: -146.665 Base-Backbone interact. energy: 0.252 local terms energy: -136.409777 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.777 (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: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -451.697233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.697233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.220139 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.382 local terms energy: -115.107278 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 2.523 (S_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: -478.563753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.563753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.950749 (E_RNA) where: Base-Base interactions energy: -355.919 where: short stacking energy: -133.100 Base-Backbone interact. energy: -0.561 local terms energy: -124.630690 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -464.561772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.561772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.194551 (E_RNA) where: Base-Base interactions energy: -346.309 where: short stacking energy: -124.179 Base-Backbone interact. energy: 0.681 local terms energy: -123.565796 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -593.573675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.573675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132816 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.001 local terms energy: -156.764764 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -591.311635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.311635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475322 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -159.945 Base-Backbone interact. energy: -0.002 local terms energy: -161.116911 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -535.544314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.544314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.804689 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -146.103 Base-Backbone interact. energy: 1.213 local terms energy: -137.929284 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -555.019187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.019187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546272 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.067 local terms energy: -141.288900 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -42.766 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -525.665412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.665412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.194142 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -139.928 Base-Backbone interact. energy: -1.950 local terms energy: -136.714861 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -42.767 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -539.867520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.867520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858709 (E_RNA) where: Base-Base interactions energy: -401.953 where: short stacking energy: -144.413 Base-Backbone interact. energy: -0.032 local terms energy: -139.873153 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -516.956000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.956000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.657688 (E_RNA) where: Base-Base interactions energy: -380.564 where: short stacking energy: -141.499 Base-Backbone interact. energy: 1.417 local terms energy: -139.510310 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -40.908 Dist. restrs. and SS energy: 1.702 (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: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -437.835344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.835344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.911224 (E_RNA) where: Base-Base interactions energy: -329.833 where: short stacking energy: -110.965 Base-Backbone interact. energy: 0.351 local terms energy: -112.429398 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -28.792 Dist. restrs. and SS energy: 4.076 (S_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: 338 Temperature: 1.300000 Total energy: -492.028505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.028505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115213 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -130.512 Base-Backbone interact. energy: -1.002 local terms energy: -132.749922 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -444.750405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.750405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.396399 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.069 local terms energy: -95.452763 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -12.691 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 3.646 (S_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: 339 Temperature: 0.900000 Total energy: -599.610479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.610479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653291 (E_RNA) where: Base-Base interactions energy: -445.626 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.001 local terms energy: -154.207577 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -558.755214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.755214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.756675 (E_RNA) where: Base-Base interactions energy: -417.498 where: short stacking energy: -156.278 Base-Backbone interact. energy: 0.298 local terms energy: -142.706838 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -587.430651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.430651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557614 (E_RNA) where: Base-Base interactions energy: -431.682 where: short stacking energy: -162.783 Base-Backbone interact. energy: -0.005 local terms energy: -155.870713 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -558.475651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.930279 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -157.263 Base-Backbone interact. energy: -1.057 local terms energy: -140.104164 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -532.282467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.282467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.665913 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -142.183 Base-Backbone interact. energy: 2.269 local terms energy: -144.657692 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 5.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -522.354612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.354612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.338163 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -144.113 Base-Backbone interact. energy: -0.135 local terms energy: -140.065834 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -526.900090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.900090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.341043 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -136.519 Base-Backbone interact. energy: -1.322 local terms energy: -135.937888 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -499.807129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.044331 (E_RNA) where: Base-Base interactions energy: -375.612 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.797 local terms energy: -124.635200 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.866 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -433.801461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.801461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.640801 (E_RNA) where: Base-Base interactions energy: -313.009 where: short stacking energy: -109.329 Base-Backbone interact. energy: 0.410 local terms energy: -126.041905 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -29.887 Dist. restrs. and SS energy: 4.839 (S_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: -418.975948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.975948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.137824 (E_RNA) where: Base-Base interactions energy: -319.732 where: short stacking energy: -105.493 Base-Backbone interact. energy: -1.474 local terms energy: -105.932148 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -594.007311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.330405 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.004 local terms energy: -157.746521 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -559.774016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.774016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069844 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.726 local terms energy: -150.948218 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.296 (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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -582.532176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.532176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.642549 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.065 local terms energy: -153.161197 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -562.365910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.042094 (E_RNA) where: Base-Base interactions energy: -409.801 where: short stacking energy: -145.894 Base-Backbone interact. energy: 0.978 local terms energy: -154.219139 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -38.982 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -526.705262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.705262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.907901 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.876 local terms energy: -125.728071 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -515.857755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.857755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.588523 (E_RNA) where: Base-Base interactions energy: -389.624 where: short stacking energy: -141.046 Base-Backbone interact. energy: 0.184 local terms energy: -129.148948 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -524.647008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444393 (E_RNA) where: Base-Base interactions energy: -389.361 where: short stacking energy: -143.075 Base-Backbone interact. energy: 0.196 local terms energy: -136.279993 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -487.558835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.558835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511340 (E_RNA) where: Base-Base interactions energy: -370.393 where: short stacking energy: -137.770 Base-Backbone interact. energy: -1.492 local terms energy: -119.626197 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -35.682 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -452.030879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.030879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.845925 (E_RNA) where: Base-Base interactions energy: -353.221 where: short stacking energy: -123.184 Base-Backbone interact. energy: 5.183 local terms energy: -111.074282 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.267 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -440.561898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.561898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.350569 (E_RNA) where: Base-Base interactions energy: -320.037 where: short stacking energy: -117.492 Base-Backbone interact. energy: -0.355 local terms energy: -124.958046 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -597.453976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.453976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668341 (E_RNA) where: Base-Base interactions energy: -435.107 where: short stacking energy: -165.934 Base-Backbone interact. energy: -0.333 local terms energy: -162.228036 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -591.741213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320804 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -168.298 Base-Backbone interact. energy: -0.336 local terms energy: -152.607121 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -34.512 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -559.119789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.655666 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.248 local terms energy: -153.180171 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -42.854 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -563.104947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.104947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611032 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -149.498 Base-Backbone interact. energy: 1.083 local terms energy: -149.818124 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -43.240 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -536.637042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.637042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236845 (E_RNA) where: Base-Base interactions energy: -395.160 where: short stacking energy: -146.927 Base-Backbone interact. energy: -1.109 local terms energy: -142.968390 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -537.814052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.746952 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.772 local terms energy: -137.954243 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -513.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.310124 (E_RNA) where: Base-Base interactions energy: -386.038 where: short stacking energy: -134.716 Base-Backbone interact. energy: 1.536 local terms energy: -131.807373 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: 2.940 (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: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -439.806808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.806808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.995991 (E_RNA) where: Base-Base interactions energy: -330.667 where: short stacking energy: -116.328 Base-Backbone interact. energy: -1.588 local terms energy: -113.503577 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -489.706949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.706949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102975 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -125.355 Base-Backbone interact. energy: -0.649 local terms energy: -123.109796 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -414.195997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.195997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.627799 (E_RNA) where: Base-Base interactions energy: -307.002 where: short stacking energy: -105.927 Base-Backbone interact. energy: -1.499 local terms energy: -112.785832 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -29.856 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -599.139844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.139844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290973 (E_RNA) where: Base-Base interactions energy: -431.366 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.127 local terms energy: -167.798183 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -580.322099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.489707 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -153.760 Base-Backbone interact. energy: -0.001 local terms energy: -155.101056 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -562.364518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.755405 (E_RNA) where: Base-Base interactions energy: -413.798 where: short stacking energy: -149.968 Base-Backbone interact. energy: 1.844 local terms energy: -150.801016 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -544.160149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.160149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.891881 (E_RNA) where: Base-Base interactions energy: -399.732 where: short stacking energy: -142.407 Base-Backbone interact. energy: -0.682 local terms energy: -144.477691 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -543.378725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.378725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546878 (E_RNA) where: Base-Base interactions energy: -390.663 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.600 local terms energy: -153.510080 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -508.945560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.945560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.912077 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -140.353 Base-Backbone interact. energy: 1.034 local terms energy: -116.824225 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -514.892153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.892153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259242 (E_RNA) where: Base-Base interactions energy: -379.165 where: short stacking energy: -135.152 Base-Backbone interact. energy: -0.509 local terms energy: -136.585165 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -438.371308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.371308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.236698 (E_RNA) where: Base-Base interactions energy: -341.108 where: short stacking energy: -118.383 Base-Backbone interact. energy: 0.382 local terms energy: -103.510516 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 5.865 (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: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -423.213991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.213991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.595398 (E_RNA) where: Base-Base interactions energy: -303.119 where: short stacking energy: -119.108 Base-Backbone interact. energy: -1.140 local terms energy: -126.336441 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -32.090 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: 2 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -472.919385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.919385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.062335 (E_RNA) where: Base-Base interactions energy: -358.032 where: short stacking energy: -125.572 Base-Backbone interact. energy: -0.275 local terms energy: -115.754923 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 1.143 (S_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: 343 Temperature: 0.900000 Total energy: -599.043502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.043502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075103 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.004 local terms energy: -164.284657 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -574.017453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.017453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515984 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -151.302 Base-Backbone interact. energy: -0.656 local terms energy: -158.089249 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -589.291957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.291957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.792062 (E_RNA) where: Base-Base interactions energy: -428.705 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.000 local terms energy: -161.805894 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -544.324061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.324061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.076640 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.700 local terms energy: -145.531273 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -544.927151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776375 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -145.408 Base-Backbone interact. energy: 0.332 local terms energy: -143.094375 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -524.982115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.847986 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.856 local terms energy: -138.644333 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -502.942765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.942765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.865473 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.212 local terms energy: -127.402936 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -438.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.405587 (E_RNA) where: Base-Base interactions energy: -325.898 where: short stacking energy: -120.350 Base-Backbone interact. energy: -1.112 local terms energy: -119.395561 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 7.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -410.910661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.910661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.890201 (E_RNA) where: Base-Base interactions energy: -306.039 where: short stacking energy: -105.540 Base-Backbone interact. energy: -0.956 local terms energy: -110.537816 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -460.649469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.649469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.012472 (E_RNA) where: Base-Base interactions energy: -344.578 where: short stacking energy: -123.586 Base-Backbone interact. energy: 0.603 local terms energy: -121.037814 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -574.332013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062932 (E_RNA) where: Base-Base interactions energy: -419.784 where: short stacking energy: -149.211 Base-Backbone interact. energy: 0.479 local terms energy: -155.757725 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -592.274941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.274941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388770 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -163.152 Base-Backbone interact. energy: -0.023 local terms energy: -166.567741 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -585.777241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.777241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.839349 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.041 local terms energy: -162.192138 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -545.130039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.582639 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.375 local terms energy: -152.842781 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -532.174266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.992020 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -145.490 Base-Backbone interact. energy: -0.679 local terms energy: -145.468455 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -521.021259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.957240 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -145.584 Base-Backbone interact. energy: 0.784 local terms energy: -131.388100 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.936 (S_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: 344 Temperature: 1.200000 Total energy: -523.492809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.492809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.533005 (E_RNA) where: Base-Base interactions energy: -379.839 where: short stacking energy: -139.462 Base-Backbone interact. energy: 0.774 local terms energy: -147.468813 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -427.071251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.071251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.405417 (E_RNA) where: Base-Base interactions energy: -314.131 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.490 local terms energy: -119.784276 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 7.334 (S_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: -462.112693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.112693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.284931 (E_RNA) where: Base-Base interactions energy: -343.058 where: short stacking energy: -125.505 Base-Backbone interact. energy: 8.286 local terms energy: -130.513374 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 3.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -407.837657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.837657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.962345 (E_RNA) where: Base-Base interactions energy: -313.189 where: short stacking energy: -112.632 Base-Backbone interact. energy: -0.012 local terms energy: -101.824423 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 7.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -574.826274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.826274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.099170 (E_RNA) where: Base-Base interactions energy: -415.864 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.929 local terms energy: -158.306441 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -42.688 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -587.028933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097975 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -166.309 Base-Backbone interact. energy: -0.003 local terms energy: -153.763621 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -47.820 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -588.418515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.799237 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.045 local terms energy: -160.730379 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -545.833247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211721 (E_RNA) where: Base-Base interactions energy: -408.383 where: short stacking energy: -147.203 Base-Backbone interact. energy: 1.080 local terms energy: -140.539698 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -537.567476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.567476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.671377 (E_RNA) where: Base-Base interactions energy: -400.479 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.179 local terms energy: -139.013710 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -40.012 Dist. restrs. and SS energy: 2.104 (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: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -547.882814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.546481 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -142.562 Base-Backbone interact. energy: -1.102 local terms energy: -142.199165 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -516.924112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.924112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.649656 (E_RNA) where: Base-Base interactions energy: -383.709 where: short stacking energy: -137.503 Base-Backbone interact. energy: -0.271 local terms energy: -137.189717 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -480.666820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.666820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.654739 (E_RNA) where: Base-Base interactions energy: -355.024 where: short stacking energy: -127.498 Base-Backbone interact. energy: 1.361 local terms energy: -130.366673 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -402.706239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.706239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.163597 (E_RNA) where: Base-Base interactions energy: -298.709 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.975 local terms energy: -115.479889 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 12.457 (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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -401.141754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.141754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.431992 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -111.950 Base-Backbone interact. energy: 0.166 local terms energy: -107.654355 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 11.290 (S_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: 346 Temperature: 0.900000 Total energy: -590.719207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.719207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.938585 (E_RNA) where: Base-Base interactions energy: -435.267 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.003 local terms energy: -155.667993 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -591.414689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.414689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734199 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -151.471 Base-Backbone interact. energy: -1.650 local terms energy: -164.640353 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -36.086 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -583.534453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.534453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.821555 (E_RNA) where: Base-Base interactions energy: -424.162 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.020 local terms energy: -159.639063 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -546.329144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.329144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.347305 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -146.332 Base-Backbone interact. energy: 0.653 local terms energy: -143.611896 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -541.722043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.722043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.151061 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -146.497 Base-Backbone interact. energy: 0.402 local terms energy: -145.854028 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -535.526221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.526221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.408325 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.261 local terms energy: -131.200697 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -517.007483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.007483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.763621 (E_RNA) where: Base-Base interactions energy: -380.970 where: short stacking energy: -137.319 Base-Backbone interact. energy: 1.060 local terms energy: -138.700327 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -481.240421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.240421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.411243 (E_RNA) where: Base-Base interactions energy: -354.969 where: short stacking energy: -130.836 Base-Backbone interact. energy: -0.174 local terms energy: -129.568169 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -401.291826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.291826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.755519 (E_RNA) where: Base-Base interactions energy: -299.711 where: short stacking energy: -113.173 Base-Backbone interact. energy: 0.716 local terms energy: -113.760887 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -30.729 Dist. restrs. and SS energy: 11.464 (S_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: -422.999838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.541601 (E_RNA) where: Base-Base interactions energy: -319.824 where: short stacking energy: -107.577 Base-Backbone interact. energy: 0.393 local terms energy: -113.110638 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 9.542 (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: 7 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -601.861107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.861107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.975091 (E_RNA) where: Base-Base interactions energy: -442.493 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.003 local terms energy: -160.440815 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -582.497119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.497119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723436 (E_RNA) where: Base-Base interactions energy: -437.529 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.017 local terms energy: -145.177635 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -558.123472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.626873 (E_RNA) where: Base-Base interactions energy: -417.595 where: short stacking energy: -155.809 Base-Backbone interact. energy: -1.556 local terms energy: -139.475566 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -556.600433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.600433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.996332 (E_RNA) where: Base-Base interactions energy: -409.594 where: short stacking energy: -144.788 Base-Backbone interact. energy: -0.722 local terms energy: -146.681148 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -539.989228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.989228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.220391 (E_RNA) where: Base-Base interactions energy: -401.685 where: short stacking energy: -146.994 Base-Backbone interact. energy: -1.087 local terms energy: -137.983016 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -523.704558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.704558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.014864 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -140.383 Base-Backbone interact. energy: 0.719 local terms energy: -140.667014 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -505.883266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.004481 (E_RNA) where: Base-Base interactions energy: -373.979 where: short stacking energy: -132.787 Base-Backbone interact. energy: -1.574 local terms energy: -131.632685 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -470.207911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.207911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.534158 (E_RNA) where: Base-Base interactions energy: -343.977 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.437 local terms energy: -128.120864 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 2.326 (S_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: 347 Temperature: 1.300000 Total energy: -421.138117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.138117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.063024 (E_RNA) where: Base-Base interactions energy: -324.860 where: short stacking energy: -122.453 Base-Backbone interact. energy: 1.033 local terms energy: -117.235830 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 19.925 (S_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: 347 Temperature: 1.350000 Total energy: -398.052875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.052875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.892735 (E_RNA) where: Base-Base interactions energy: -302.703 where: short stacking energy: -106.685 Base-Backbone interact. energy: -1.440 local terms energy: -100.749392 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -11.496 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -24.257 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -603.022941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.022941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044162 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.002 local terms energy: -164.200158 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -593.868317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.144672 (E_RNA) where: Base-Base interactions energy: -438.257 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.001 local terms energy: -155.886759 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -556.530424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.530424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.987792 (E_RNA) where: Base-Base interactions energy: -408.268 where: short stacking energy: -145.276 Base-Backbone interact. energy: 2.343 local terms energy: -151.062336 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -551.826231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.826231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.598830 (E_RNA) where: Base-Base interactions energy: -401.904 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.986 local terms energy: -149.708366 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -538.739074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.739074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.758326 (E_RNA) where: Base-Base interactions energy: -397.041 where: short stacking energy: -141.335 Base-Backbone interact. energy: -0.036 local terms energy: -146.839327 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -524.496402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.496402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.100415 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -147.084 Base-Backbone interact. energy: 2.707 local terms energy: -134.170570 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -519.882985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.882985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.385961 (E_RNA) where: Base-Base interactions energy: -381.493 where: short stacking energy: -135.550 Base-Backbone interact. energy: -0.279 local terms energy: -139.614417 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -457.722957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.722957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.471241 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.473 local terms energy: -122.035589 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -30.777 Dist. restrs. and SS energy: 4.748 (S_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: 348 Temperature: 1.300000 Total energy: -399.777134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.777134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.567619 (E_RNA) where: Base-Base interactions energy: -293.893 where: short stacking energy: -107.729 Base-Backbone interact. energy: -1.988 local terms energy: -111.687215 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 7.790 (S_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: 348 Temperature: 1.350000 Total energy: -475.087814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.087814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.932129 (E_RNA) where: Base-Base interactions energy: -371.012 where: short stacking energy: -135.481 Base-Backbone interact. energy: 8.214 local terms energy: -118.134043 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -604.678853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.678853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909488 (E_RNA) where: Base-Base interactions energy: -438.284 where: short stacking energy: -167.029 Base-Backbone interact. energy: -0.002 local terms energy: -167.614820 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -594.084411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.084411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586375 (E_RNA) where: Base-Base interactions energy: -433.535 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.001 local terms energy: -161.050496 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -565.435076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912170 (E_RNA) where: Base-Base interactions energy: -417.497 where: short stacking energy: -150.079 Base-Backbone interact. energy: 0.231 local terms energy: -148.646977 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -545.847408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.847408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.814811 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -149.184 Base-Backbone interact. energy: -1.148 local terms energy: -158.193522 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -41.549 Dist. restrs. and SS energy: 5.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -551.007105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.007105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.692759 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.482 local terms energy: -141.239864 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -519.057873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.441826 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -136.364 Base-Backbone interact. energy: -1.148 local terms energy: -142.505372 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -504.168679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.168679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983724 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -137.647 Base-Backbone interact. energy: -1.146 local terms energy: -137.145883 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -37.816 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -460.952495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.952495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.704364 (E_RNA) where: Base-Base interactions energy: -360.935 where: short stacking energy: -129.496 Base-Backbone interact. energy: -0.267 local terms energy: -104.501521 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -4.236 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 4.752 (S_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: 349 Temperature: 1.300000 Total energy: -396.454318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.454318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.203896 (E_RNA) where: Base-Base interactions energy: -294.980 where: short stacking energy: -107.695 Base-Backbone interact. energy: 0.239 local terms energy: -108.462385 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -31.684 Dist. restrs. and SS energy: 6.750 (S_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: 349 Temperature: 1.350000 Total energy: -469.856166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.856166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.958269 (E_RNA) where: Base-Base interactions energy: -355.057 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.614 local terms energy: -115.287618 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.102 (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: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -611.008594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.008594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.320740 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -169.273 Base-Backbone interact. energy: -0.212 local terms energy: -169.844492 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -34.468 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -52.564 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -585.036895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.036895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.105483 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.002 local terms energy: -158.625107 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -555.913933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.707255 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -148.600 Base-Backbone interact. energy: 0.169 local terms energy: -146.801954 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -548.094439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.094439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.857676 (E_RNA) where: Base-Base interactions energy: -403.413 where: short stacking energy: -139.615 Base-Backbone interact. energy: 0.296 local terms energy: -146.296974 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -529.614411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.614411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147691 (E_RNA) where: Base-Base interactions energy: -394.587 where: short stacking energy: -148.286 Base-Backbone interact. energy: 0.821 local terms energy: -137.382008 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -521.868266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.868266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490176 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -139.425 Base-Backbone interact. energy: -1.125 local terms energy: -142.329836 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -492.523407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.523407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.298552 (E_RNA) where: Base-Base interactions energy: -364.150 where: short stacking energy: -125.862 Base-Backbone interact. energy: 2.076 local terms energy: -134.224596 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -503.522379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.919079 (E_RNA) where: Base-Base interactions energy: -372.707 where: short stacking energy: -132.852 Base-Backbone interact. energy: 3.211 local terms energy: -136.423085 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -494.593492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.593492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.883066 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -128.509 Base-Backbone interact. energy: 0.478 local terms energy: -133.664926 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -383.473721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.473721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.038615 (E_RNA) where: Base-Base interactions energy: -277.449 where: short stacking energy: -105.510 Base-Backbone interact. energy: 3.245 local terms energy: -123.834781 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 14.565 (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: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -605.159573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.159573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.340344 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.000 local terms energy: -168.309379 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -28.807 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -587.800653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.800653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.304117 (E_RNA) where: Base-Base interactions energy: -441.540 where: short stacking energy: -166.970 Base-Backbone interact. energy: -0.003 local terms energy: -146.761166 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -551.051101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667536 (E_RNA) where: Base-Base interactions energy: -404.990 where: short stacking energy: -148.773 Base-Backbone interact. energy: -0.902 local terms energy: -151.775697 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -39.353 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -549.173399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698551 (E_RNA) where: Base-Base interactions energy: -400.955 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.754 local terms energy: -148.989812 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 1.525 (S_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: 351 Temperature: 1.100000 Total energy: -537.067354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.067354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.495965 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -139.579 Base-Backbone interact. energy: 2.112 local terms energy: -148.120286 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -519.455518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.455518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.234424 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.545 local terms energy: -132.962428 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 1.779 (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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -483.629543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.629543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.835594 (E_RNA) where: Base-Base interactions energy: -367.763 where: short stacking energy: -133.235 Base-Backbone interact. energy: -0.214 local terms energy: -117.859348 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 2.206 (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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -503.227468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.227468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.466634 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -132.148 Base-Backbone interact. energy: 0.741 local terms energy: -132.050522 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -486.705109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.705109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.034004 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -129.767 Base-Backbone interact. energy: 1.124 local terms energy: -121.465371 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -396.045399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.045399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.978053 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -99.927 Base-Backbone interact. energy: 0.140 local terms energy: -101.565715 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -22.658 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: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -600.817387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.817387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461201 (E_RNA) where: Base-Base interactions energy: -447.235 where: short stacking energy: -167.365 Base-Backbone interact. energy: -0.068 local terms energy: -155.489961 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -595.350603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.350603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.452208 (E_RNA) where: Base-Base interactions energy: -431.915 where: short stacking energy: -165.399 Base-Backbone interact. energy: -0.001 local terms energy: -163.619969 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -541.957810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.957810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233470 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -147.777 Base-Backbone interact. energy: -0.828 local terms energy: -146.675446 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -554.012152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.571907 (E_RNA) where: Base-Base interactions energy: -410.731 where: short stacking energy: -146.500 Base-Backbone interact. energy: -0.805 local terms energy: -143.035707 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -42.958 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -525.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.884451 (E_RNA) where: Base-Base interactions energy: -390.868 where: short stacking energy: -137.040 Base-Backbone interact. energy: 1.022 local terms energy: -137.038156 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -513.031043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.031043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.468108 (E_RNA) where: Base-Base interactions energy: -378.635 where: short stacking energy: -139.025 Base-Backbone interact. energy: -1.541 local terms energy: -140.292636 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 7.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -502.926671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.926671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.740920 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -133.538 Base-Backbone interact. energy: 0.182 local terms energy: -135.247569 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -472.161151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.161151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.424189 (E_RNA) where: Base-Base interactions energy: -350.604 where: short stacking energy: -129.550 Base-Backbone interact. energy: -1.269 local terms energy: -124.550385 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 4.263 (S_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: 352 Temperature: 1.300000 Total energy: -490.234258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.234258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398849 (E_RNA) where: Base-Base interactions energy: -357.506 where: short stacking energy: -131.295 Base-Backbone interact. energy: 1.110 local terms energy: -138.536576 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -408.336984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.336984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.343698 (E_RNA) where: Base-Base interactions energy: -305.077 where: short stacking energy: -103.405 Base-Backbone interact. energy: 7.141 local terms energy: -119.407234 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -28.250 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: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -595.606693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.606693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918537 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.000 local terms energy: -168.404220 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -601.499890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.499890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.066877 (E_RNA) where: Base-Base interactions energy: -439.495 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.570424 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -540.207261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.207261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232928 (E_RNA) where: Base-Base interactions energy: -394.030 where: short stacking energy: -143.133 Base-Backbone interact. energy: -0.329 local terms energy: -152.473888 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -546.919564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.677138 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.605 local terms energy: -137.251559 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -540.181221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.181221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.823547 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -139.020 Base-Backbone interact. energy: 1.297 local terms energy: -147.391627 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -514.720410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.720410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.994174 (E_RNA) where: Base-Base interactions energy: -383.291 where: short stacking energy: -144.376 Base-Backbone interact. energy: -0.164 local terms energy: -133.539368 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -40.890 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -508.386388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.386388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.402807 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -136.394 Base-Backbone interact. energy: -0.824 local terms energy: -134.392080 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -483.355802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.355802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.803349 (E_RNA) where: Base-Base interactions energy: -370.474 where: short stacking energy: -144.888 Base-Backbone interact. energy: 2.743 local terms energy: -121.072353 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -32.968 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -488.399250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.399250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.529184 (E_RNA) where: Base-Base interactions energy: -380.216 where: short stacking energy: -146.285 Base-Backbone interact. energy: 1.930 local terms energy: -115.917943 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -415.382816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.382816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.999367 (E_RNA) where: Base-Base interactions energy: -308.129 where: short stacking energy: -104.012 Base-Backbone interact. energy: -0.461 local terms energy: -117.409194 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -596.028254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.028254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385918 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.005 local terms energy: -157.024020 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -598.446319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.446319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.564218 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.291 local terms energy: -162.359990 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -545.392967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524935 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -151.637 Base-Backbone interact. energy: -0.459 local terms energy: -135.234605 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 5.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -553.833199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.833199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.195421 (E_RNA) where: Base-Base interactions energy: -402.355 where: short stacking energy: -152.965 Base-Backbone interact. energy: 2.563 local terms energy: -154.403787 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -534.065521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.065521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348238 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -140.793 Base-Backbone interact. energy: 0.212 local terms energy: -134.900761 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -517.398058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.398058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.126931 (E_RNA) where: Base-Base interactions energy: -382.182 where: short stacking energy: -129.479 Base-Backbone interact. energy: -1.023 local terms energy: -136.921617 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 2.729 (S_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: -509.081303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.081303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.914190 (E_RNA) where: Base-Base interactions energy: -376.569 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.723 local terms energy: -134.622598 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -514.339947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.339947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.871492 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -143.535 Base-Backbone interact. energy: 1.689 local terms energy: -117.343659 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -493.847105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.847105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.450220 (E_RNA) where: Base-Base interactions energy: -366.023 where: short stacking energy: -139.474 Base-Backbone interact. energy: 4.940 local terms energy: -136.150228 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -377.572604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.572604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.622015 (E_RNA) where: Base-Base interactions energy: -293.463 where: short stacking energy: -100.618 Base-Backbone interact. energy: 0.830 local terms energy: -96.989191 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -9.609 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -27.169 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -596.769499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.769499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899220 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.123 local terms energy: -166.458722 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -560.425845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.896164 (E_RNA) where: Base-Base interactions energy: -409.112 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.027 local terms energy: -156.865064 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -590.983723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.391456 (E_RNA) where: Base-Base interactions energy: -429.963 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.492 local terms energy: -160.936533 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -550.125672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.125672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469530 (E_RNA) where: Base-Base interactions energy: -404.756 where: short stacking energy: -145.083 Base-Backbone interact. energy: 1.702 local terms energy: -147.416250 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -548.207485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.207485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.682628 (E_RNA) where: Base-Base interactions energy: -412.815 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.173 local terms energy: -135.694998 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -523.782543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.782543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.869773 (E_RNA) where: Base-Base interactions energy: -388.125 where: short stacking energy: -135.208 Base-Backbone interact. energy: 2.452 local terms energy: -139.196626 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -483.003391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.003391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185018 (E_RNA) where: Base-Base interactions energy: -357.956 where: short stacking energy: -132.196 Base-Backbone interact. energy: -0.075 local terms energy: -127.154301 where: bonds (distance) C4'-P energy: -29.368 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -32.258 Dist. restrs. and SS energy: 2.182 (S_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: -495.480298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.480298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.687283 (E_RNA) where: Base-Base interactions energy: -364.073 where: short stacking energy: -132.664 Base-Backbone interact. energy: 1.425 local terms energy: -135.379188 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -485.792549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.792549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.486127 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -134.815 Base-Backbone interact. energy: 1.035 local terms energy: -128.773426 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 8.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -381.389822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.389822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.503002 (E_RNA) where: Base-Base interactions energy: -284.456 where: short stacking energy: -95.869 Base-Backbone interact. energy: -0.590 local terms energy: -107.456598 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 11.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -598.889430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.889430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.117577 (E_RNA) where: Base-Base interactions energy: -432.834 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.001 local terms energy: -166.282681 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -37.050 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -556.516334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292742 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -152.780 Base-Backbone interact. energy: 0.242 local terms energy: -151.790938 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 4.776 (S_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: -591.412608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.412608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.923499 (E_RNA) where: Base-Base interactions energy: -434.111 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.001 local terms energy: -157.812011 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -53.978 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -547.063049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.216989 (E_RNA) where: Base-Base interactions energy: -403.655 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.379 local terms energy: -143.182929 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -544.626364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.413620 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -149.213 Base-Backbone interact. energy: 0.679 local terms energy: -142.684250 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -38.980 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -541.999317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.999317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.725486 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -147.876 Base-Backbone interact. energy: -1.753 local terms energy: -138.676764 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -506.935179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.935179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.882524 (E_RNA) where: Base-Base interactions energy: -371.976 where: short stacking energy: -133.273 Base-Backbone interact. energy: 0.014 local terms energy: -135.920647 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -463.276281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.276281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.665120 (E_RNA) where: Base-Base interactions energy: -348.065 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.709 local terms energy: -122.891120 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 8.389 (S_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: 356 Temperature: 1.300000 Total energy: -489.691532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.691532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.369255 (E_RNA) where: Base-Base interactions energy: -372.802 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.286 local terms energy: -119.281094 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -386.976822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.976822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.168460 (E_RNA) where: Base-Base interactions energy: -287.868 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.438 local terms energy: -108.862759 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -24.929 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: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -606.012683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.012683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225629 (E_RNA) where: Base-Base interactions energy: -444.419 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.001 local terms energy: -161.805422 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -593.525972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.525972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.677072 (E_RNA) where: Base-Base interactions energy: -429.668 where: short stacking energy: -164.538 Base-Backbone interact. energy: -0.001 local terms energy: -164.008228 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -559.375664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.341492 (E_RNA) where: Base-Base interactions energy: -410.767 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.088 local terms energy: -155.521757 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -541.702669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.702669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.102624 (E_RNA) where: Base-Base interactions energy: -402.594 where: short stacking energy: -140.341 Base-Backbone interact. energy: 0.777 local terms energy: -140.285215 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -561.925698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187525 (E_RNA) where: Base-Base interactions energy: -419.120 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.642 local terms energy: -142.424960 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.191 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -503.511305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.511305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.254518 (E_RNA) where: Base-Base interactions energy: -374.862 where: short stacking energy: -141.143 Base-Backbone interact. energy: -1.768 local terms energy: -128.624021 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 1.743 (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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -533.917952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.490065 (E_RNA) where: Base-Base interactions energy: -411.450 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.797 local terms energy: -122.243014 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -458.871095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.871095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.902798 (E_RNA) where: Base-Base interactions energy: -352.643 where: short stacking energy: -125.017 Base-Backbone interact. energy: -0.083 local terms energy: -112.702697 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -496.447702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904812 (E_RNA) where: Base-Base interactions energy: -380.685 where: short stacking energy: -136.897 Base-Backbone interact. energy: 1.757 local terms energy: -118.976693 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -378.646331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.646331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.954254 (E_RNA) where: Base-Base interactions energy: -284.936 where: short stacking energy: -108.668 Base-Backbone interact. energy: 0.298 local terms energy: -103.316435 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 9.308 (S_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: 358 Temperature: 0.900000 Total energy: -606.741132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.741132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.130537 (E_RNA) where: Base-Base interactions energy: -432.767 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.174 local terms energy: -174.188683 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -584.069405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227828 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.005 local terms energy: -153.648963 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -46.784 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -543.408039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.408039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647756 (E_RNA) where: Base-Base interactions energy: -404.523 where: short stacking energy: -153.626 Base-Backbone interact. energy: -0.249 local terms energy: -143.875192 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -552.205207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.205207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950965 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.515 local terms energy: -145.871316 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -542.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.797232 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -144.126 Base-Backbone interact. energy: -0.508 local terms energy: -143.457406 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -503.749486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.749486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.786727 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -130.628 Base-Backbone interact. energy: 1.107 local terms energy: -129.784457 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -517.353573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.353573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.584852 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -140.588 Base-Backbone interact. energy: 0.583 local terms energy: -146.218306 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -465.515131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.515131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.422885 (E_RNA) where: Base-Base interactions energy: -348.931 where: short stacking energy: -127.078 Base-Backbone interact. energy: 0.690 local terms energy: -124.181811 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 6.908 (S_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: 358 Temperature: 1.300000 Total energy: -514.330528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.330528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.787987 (E_RNA) where: Base-Base interactions energy: -375.213 where: short stacking energy: -130.752 Base-Backbone interact. energy: -0.040 local terms energy: -140.534311 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -36.689 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -396.125061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.125061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.296767 (E_RNA) where: Base-Base interactions energy: -299.059 where: short stacking energy: -104.130 Base-Backbone interact. energy: 4.185 local terms energy: -108.422624 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -23.630 Dist. restrs. and SS energy: 7.172 (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: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -601.428174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.428174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.485797 (E_RNA) where: Base-Base interactions energy: -433.354 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.001 local terms energy: -168.131221 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -591.348651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.348651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507572 (E_RNA) where: Base-Base interactions energy: -432.212 where: short stacking energy: -163.525 Base-Backbone interact. energy: -0.000 local terms energy: -159.295874 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -562.517341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.517341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.107161 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.070 local terms energy: -146.536332 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -545.623823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.461169 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -149.691 Base-Backbone interact. energy: 1.727 local terms energy: -145.223912 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -540.627209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.627209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010485 (E_RNA) where: Base-Base interactions energy: -410.719 where: short stacking energy: -147.427 Base-Backbone interact. energy: 0.432 local terms energy: -130.724260 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -509.456721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.456721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.971552 (E_RNA) where: Base-Base interactions energy: -379.401 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.589 local terms energy: -130.746575 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -531.214383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.214383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.455279 (E_RNA) where: Base-Base interactions energy: -392.780 where: short stacking energy: -151.934 Base-Backbone interact. energy: 0.252 local terms energy: -139.927395 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -498.042257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.042257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.629314 (E_RNA) where: Base-Base interactions energy: -364.397 where: short stacking energy: -134.474 Base-Backbone interact. energy: -0.595 local terms energy: -134.637914 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -455.240616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.240616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.900775 (E_RNA) where: Base-Base interactions energy: -334.259 where: short stacking energy: -123.874 Base-Backbone interact. energy: 0.707 local terms energy: -128.830783 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -389.795637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.795637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.104760 (E_RNA) where: Base-Base interactions energy: -306.265 where: short stacking energy: -108.508 Base-Backbone interact. energy: 0.741 local terms energy: -90.581133 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -18.279 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -597.306109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.306109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.570375 (E_RNA) where: Base-Base interactions energy: -435.962 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.000 local terms energy: -161.608266 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -595.826778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.826778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.364758 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.000 local terms energy: -162.798169 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -542.974456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628020 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -147.100 Base-Backbone interact. energy: 0.145 local terms energy: -140.483585 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -546.375717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.387638 (E_RNA) where: Base-Base interactions energy: -402.333 where: short stacking energy: -153.651 Base-Backbone interact. energy: -0.095 local terms energy: -144.959049 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -533.452879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846160 (E_RNA) where: Base-Base interactions energy: -397.078 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.328 local terms energy: -137.288540 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -532.426112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.426112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.665943 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -141.113 Base-Backbone interact. energy: 0.459 local terms energy: -143.590232 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -526.584657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.584657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.049911 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -146.331 Base-Backbone interact. energy: 8.612 local terms energy: -133.114481 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -514.100301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.100301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.647932 (E_RNA) where: Base-Base interactions energy: -390.417 where: short stacking energy: -134.612 Base-Backbone interact. energy: 3.253 local terms energy: -127.483917 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -462.823881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.823881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.073840 (E_RNA) where: Base-Base interactions energy: -352.457 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.368 local terms energy: -118.426442 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -382.169086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.169086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.988881 (E_RNA) where: Base-Base interactions energy: -276.862 where: short stacking energy: -103.317 Base-Backbone interact. energy: 0.628 local terms energy: -116.754367 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -26.178 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -594.565602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.565602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.800481 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.005 local terms energy: -158.792403 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.965142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.965142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263511 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -167.506 Base-Backbone interact. energy: -0.002 local terms energy: -171.195059 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -51.274 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -537.410708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.885916 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.594 local terms energy: -146.761013 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -549.706453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.706453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.042096 (E_RNA) where: Base-Base interactions energy: -401.512 where: short stacking energy: -149.098 Base-Backbone interact. energy: 1.011 local terms energy: -150.308944 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -539.066100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.066100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.889602 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.255 local terms energy: -147.586838 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -534.789132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.789132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.540534 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -140.248 Base-Backbone interact. energy: -0.407 local terms energy: -139.765179 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -524.532796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.532796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338142 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.165 local terms energy: -128.893734 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -516.987550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.987550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.216321 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -134.383 Base-Backbone interact. energy: 2.597 local terms energy: -131.620769 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -459.848760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.848760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.187957 (E_RNA) where: Base-Base interactions energy: -348.816 where: short stacking energy: -129.685 Base-Backbone interact. energy: 0.997 local terms energy: -115.368228 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 3.339 (S_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: -364.958867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.958867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.824647 (E_RNA) where: Base-Base interactions energy: -271.667 where: short stacking energy: -91.943 Base-Backbone interact. energy: -0.358 local terms energy: -108.799883 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 15.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -606.834092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.834092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.045792 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.043 local terms energy: -167.775269 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -584.826745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.052090 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.046 local terms energy: -157.310473 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -556.186674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.186674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128775 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -149.222 Base-Backbone interact. energy: 0.541 local terms energy: -144.793406 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -535.963176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.963176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.817206 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.677 local terms energy: -130.800791 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 1.854 (S_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: 362 Temperature: 1.100000 Total energy: -553.242986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.768868 (E_RNA) where: Base-Base interactions energy: -404.646 where: short stacking energy: -151.525 Base-Backbone interact. energy: 0.370 local terms energy: -149.492344 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -536.856518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.511595 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -138.911 Base-Backbone interact. energy: -1.198 local terms energy: -136.462953 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -520.104240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.104240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.670358 (E_RNA) where: Base-Base interactions energy: -384.869 where: short stacking energy: -143.731 Base-Backbone interact. energy: -1.287 local terms energy: -139.513796 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -502.948802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.948802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.504293 (E_RNA) where: Base-Base interactions energy: -372.372 where: short stacking energy: -129.706 Base-Backbone interact. energy: -0.656 local terms energy: -132.476067 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -388.197941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.379958 (E_RNA) where: Base-Base interactions energy: -296.891 where: short stacking energy: -102.931 Base-Backbone interact. energy: 3.816 local terms energy: -105.304630 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 10.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -449.194666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.194666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.691053 (E_RNA) where: Base-Base interactions energy: -342.796 where: short stacking energy: -116.415 Base-Backbone interact. energy: 1.473 local terms energy: -113.367783 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 5.496 (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: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -602.196534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.547081 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.002 local terms energy: -169.189230 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -581.250362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.250362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.862290 (E_RNA) where: Base-Base interactions energy: -425.350 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.124 local terms energy: -156.387989 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -541.263883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.263883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608516 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -149.503 Base-Backbone interact. energy: -1.379 local terms energy: -148.551314 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 4.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -545.246989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.246989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.799303 (E_RNA) where: Base-Base interactions energy: -407.645 where: short stacking energy: -141.576 Base-Backbone interact. energy: -0.516 local terms energy: -139.638710 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -536.255949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.255949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062670 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -135.466 Base-Backbone interact. energy: 1.545 local terms energy: -141.736283 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -516.910835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.910835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436072 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -142.318 Base-Backbone interact. energy: 0.414 local terms energy: -133.363484 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 2.525 (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: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -525.541445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.745761 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.912 local terms energy: -133.379326 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -41.910 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -503.400625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.400625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.932293 (E_RNA) where: Base-Base interactions energy: -375.159 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.430 local terms energy: -129.343106 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -400.049700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.049700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.848012 (E_RNA) where: Base-Base interactions energy: -304.144 where: short stacking energy: -102.479 Base-Backbone interact. energy: -0.446 local terms energy: -110.257904 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 14.798 (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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -443.853148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.853148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.821870 (E_RNA) where: Base-Base interactions energy: -330.329 where: short stacking energy: -123.047 Base-Backbone interact. energy: 1.363 local terms energy: -118.856322 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 3.969 (S_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: 364 Temperature: 0.900000 Total energy: -603.678399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.853960 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -164.716 Base-Backbone interact. energy: -0.000 local terms energy: -166.602567 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -594.372669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.372669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.857700 (E_RNA) where: Base-Base interactions energy: -437.506 where: short stacking energy: -161.887 Base-Backbone interact. energy: -0.001 local terms energy: -157.351335 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -538.828860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.828860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169414 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.109 local terms energy: -139.793757 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -556.436243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.297990 (E_RNA) where: Base-Base interactions energy: -411.014 where: short stacking energy: -147.914 Base-Backbone interact. energy: 1.171 local terms energy: -147.455019 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.862 (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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -530.068238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.068238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.357697 (E_RNA) where: Base-Base interactions energy: -388.224 where: short stacking energy: -148.686 Base-Backbone interact. energy: 1.545 local terms energy: -147.183500 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.505 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -517.428050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.428050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.026453 (E_RNA) where: Base-Base interactions energy: -384.935 where: short stacking energy: -143.138 Base-Backbone interact. energy: 2.054 local terms energy: -138.145803 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -519.446683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.446683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.699704 (E_RNA) where: Base-Base interactions energy: -381.735 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.437 local terms energy: -138.528046 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 1.253 (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: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -498.643835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.643835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.600674 (E_RNA) where: Base-Base interactions energy: -374.308 where: short stacking energy: -132.945 Base-Backbone interact. energy: -0.203 local terms energy: -125.089937 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.957 (S_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: -447.548980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.548980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.331734 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.344 local terms energy: -112.996275 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 2.783 (S_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: 364 Temperature: 1.350000 Total energy: -369.762753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.762753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.834460 (E_RNA) where: Base-Base interactions energy: -279.910 where: short stacking energy: -103.397 Base-Backbone interact. energy: 1.459 local terms energy: -102.383621 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -21.910 Dist. restrs. and SS energy: 11.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -600.265694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.396838 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -166.863 Base-Backbone interact. energy: -0.001 local terms energy: -159.402595 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -584.980473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.980473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.336221 (E_RNA) where: Base-Base interactions energy: -426.789 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.016 local terms energy: -158.530661 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -546.990602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.990602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.175530 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -150.002 Base-Backbone interact. energy: -1.073 local terms energy: -143.145283 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -39.434 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: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -560.019619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.712777 (E_RNA) where: Base-Base interactions energy: -406.146 where: short stacking energy: -145.404 Base-Backbone interact. energy: 1.038 local terms energy: -155.604798 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -551.998768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.998768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.226102 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -150.015 Base-Backbone interact. energy: 0.329 local terms energy: -149.019817 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -530.314640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591683 (E_RNA) where: Base-Base interactions energy: -388.434 where: short stacking energy: -150.726 Base-Backbone interact. energy: -1.396 local terms energy: -141.760870 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 1.277 (S_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: -523.866592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.866592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.677786 (E_RNA) where: Base-Base interactions energy: -394.378 where: short stacking energy: -138.269 Base-Backbone interact. energy: 0.783 local terms energy: -131.082540 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.811 (S_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: 365 Temperature: 1.250000 Total energy: -517.050788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.050788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.611147 (E_RNA) where: Base-Base interactions energy: -402.903 where: short stacking energy: -135.891 Base-Backbone interact. energy: 1.701 local terms energy: -116.409462 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -446.318348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.318348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.878181 (E_RNA) where: Base-Base interactions energy: -334.022 where: short stacking energy: -118.513 Base-Backbone interact. energy: 1.926 local terms energy: -117.782498 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -27.717 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: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -361.997965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.764911 (E_RNA) where: Base-Base interactions energy: -272.750 where: short stacking energy: -103.335 Base-Backbone interact. energy: 7.653 local terms energy: -107.668329 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 10.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -605.700167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.867675 (E_RNA) where: Base-Base interactions energy: -431.230 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.041 local terms energy: -174.595787 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -587.543458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.907435 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.000 local terms energy: -156.126169 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -554.240692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.991401 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.443 local terms energy: -133.838761 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -542.677192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.713239 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -148.742 Base-Backbone interact. energy: -1.796 local terms energy: -141.661123 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -536.034930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.034930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.423576 (E_RNA) where: Base-Base interactions energy: -392.704 where: short stacking energy: -136.434 Base-Backbone interact. energy: 0.676 local terms energy: -145.394728 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -537.259813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.259813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873315 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -152.621 Base-Backbone interact. energy: -0.331 local terms energy: -126.599797 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -41.408 Dist. restrs. and SS energy: 0.614 (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: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -510.571888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.820029 (E_RNA) where: Base-Base interactions energy: -384.329 where: short stacking energy: -132.008 Base-Backbone interact. energy: 0.327 local terms energy: -132.818059 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 6.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -499.516416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.516416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.716771 (E_RNA) where: Base-Base interactions energy: -372.039 where: short stacking energy: -134.678 Base-Backbone interact. energy: -1.152 local terms energy: -127.525978 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 1.200 (S_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: 366 Temperature: 1.300000 Total energy: -453.852245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.852245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.418684 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -130.290 Base-Backbone interact. energy: 0.380 local terms energy: -114.622207 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 6.566 (S_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: 366 Temperature: 1.350000 Total energy: -343.549817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.549817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170347 (E_RNA) where: Base-Base interactions energy: -268.836 where: short stacking energy: -95.941 Base-Backbone interact. energy: 1.153 local terms energy: -87.176127 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: 0.404 tors. eta vs tors. theta energy: -23.883 Dist. restrs. and SS energy: 10.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -602.717095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.171955 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -163.385963 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -591.956441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.180494 (E_RNA) where: Base-Base interactions energy: -426.030 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.000 local terms energy: -166.150358 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -552.077765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354567 (E_RNA) where: Base-Base interactions energy: -408.263 where: short stacking energy: -146.508 Base-Backbone interact. energy: -1.653 local terms energy: -142.438455 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -550.812945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060090 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -142.421 Base-Backbone interact. energy: 2.169 local terms energy: -139.529284 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -522.654750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.492581 (E_RNA) where: Base-Base interactions energy: -382.510 where: short stacking energy: -135.667 Base-Backbone interact. energy: -1.010 local terms energy: -142.973423 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -40.561 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: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -517.003509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.003509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.139631 (E_RNA) where: Base-Base interactions energy: -370.965 where: short stacking energy: -133.073 Base-Backbone interact. energy: -0.560 local terms energy: -146.614637 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -529.210137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.210137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817399 (E_RNA) where: Base-Base interactions energy: -388.486 where: short stacking energy: -136.524 Base-Backbone interact. energy: 0.716 local terms energy: -142.603444 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -42.702 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -500.633898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.633898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.921082 (E_RNA) where: Base-Base interactions energy: -360.675 where: short stacking energy: -135.093 Base-Backbone interact. energy: 1.074 local terms energy: -145.319567 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -39.679 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: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -442.572068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.572068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.515512 (E_RNA) where: Base-Base interactions energy: -331.395 where: short stacking energy: -124.659 Base-Backbone interact. energy: -0.337 local terms energy: -115.783170 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -31.126 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -346.707791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.707791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.605884 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -100.323 Base-Backbone interact. energy: -1.496 local terms energy: -91.867843 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 14.898 (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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.068151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.068151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.458790 (E_RNA) where: Base-Base interactions energy: -436.077 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.580 local terms energy: -167.801589 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -592.850229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.850229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.147772 (E_RNA) where: Base-Base interactions energy: -431.321 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.138 local terms energy: -161.689023 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -548.117437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550999 (E_RNA) where: Base-Base interactions energy: -414.172 where: short stacking energy: -148.802 Base-Backbone interact. energy: 2.798 local terms energy: -137.180358 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -557.854991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.854991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.369142 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -147.691 Base-Backbone interact. energy: 1.327 local terms energy: -145.315439 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -519.111817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.111817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.415800 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -133.872 Base-Backbone interact. energy: -0.695 local terms energy: -141.271801 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -529.756129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.756129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.789624 (E_RNA) where: Base-Base interactions energy: -391.148 where: short stacking energy: -146.868 Base-Backbone interact. energy: 1.316 local terms energy: -140.957876 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -513.405012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.405012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.883543 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -127.540 Base-Backbone interact. energy: 1.892 local terms energy: -132.257359 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -512.468703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.468703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.089962 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -142.908 Base-Backbone interact. energy: 2.709 local terms energy: -126.625121 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -448.811403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.811403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.363496 (E_RNA) where: Base-Base interactions energy: -338.881 where: short stacking energy: -124.900 Base-Backbone interact. energy: 2.484 local terms energy: -116.965673 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -355.630853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.630853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.322061 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -100.174 Base-Backbone interact. energy: 5.691 local terms energy: -107.213716 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 10.691 (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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -601.672379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.672379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.804444 (E_RNA) where: Base-Base interactions energy: -434.183 where: short stacking energy: -166.765 Base-Backbone interact. energy: -0.001 local terms energy: -167.620776 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -589.660249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.660249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.864942 (E_RNA) where: Base-Base interactions energy: -432.691 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.002 local terms energy: -157.171828 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -546.370972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.370972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783243 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -141.989 Base-Backbone interact. energy: -0.632 local terms energy: -137.531529 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -536.727290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.727290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658254 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -146.915 Base-Backbone interact. energy: -2.208 local terms energy: -134.150125 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -537.349467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.105031 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -145.982 Base-Backbone interact. energy: 0.084 local terms energy: -139.208174 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -517.731492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.731492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.344992 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -137.953 Base-Backbone interact. energy: 0.029 local terms energy: -138.935845 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 4.614 (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: 369 Temperature: 1.200000 Total energy: -531.224658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.224658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639100 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.425 local terms energy: -132.571254 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -511.906408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.906408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.452675 (E_RNA) where: Base-Base interactions energy: -377.706 where: short stacking energy: -136.862 Base-Backbone interact. energy: 0.563 local terms energy: -137.173178 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -441.159021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.159021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040332 (E_RNA) where: Base-Base interactions energy: -332.910 where: short stacking energy: -123.429 Base-Backbone interact. energy: -1.306 local terms energy: -114.824434 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -23.781 flat angles P-C4'-P energy: -9.281 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 7.881 (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: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -315.820721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.820721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.454934 (E_RNA) where: Base-Base interactions energy: -235.968 where: short stacking energy: -76.757 Base-Backbone interact. energy: 2.617 local terms energy: -94.104274 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -21.872 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.916744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.916744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091166 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.280 local terms energy: -168.536506 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.584139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.584139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.786498 (E_RNA) where: Base-Base interactions energy: -432.226 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.156 local terms energy: -169.404440 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -542.257336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.257336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930146 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.965 local terms energy: -140.776125 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -531.268054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.268054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.465199 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -143.926 Base-Backbone interact. energy: 0.431 local terms energy: -137.017530 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -564.038754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.038754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.351381 (E_RNA) where: Base-Base interactions energy: -414.848 where: short stacking energy: -148.796 Base-Backbone interact. energy: 0.582 local terms energy: -150.085535 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -522.627026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.627026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490143 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -135.683 Base-Backbone interact. energy: -1.146 local terms energy: -138.608146 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -504.812908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.812908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.143420 (E_RNA) where: Base-Base interactions energy: -374.905 where: short stacking energy: -129.383 Base-Backbone interact. energy: -1.175 local terms energy: -132.063847 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 3.331 (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: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -503.726396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.726396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.515008 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.875 local terms energy: -135.479055 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -432.267097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.267097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.793823 (E_RNA) where: Base-Base interactions energy: -335.216 where: short stacking energy: -120.167 Base-Backbone interact. energy: 10.520 local terms energy: -115.097653 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 7.527 (S_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: 370 Temperature: 1.350000 Total energy: -315.662384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.662384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.655070 (E_RNA) where: Base-Base interactions energy: -223.962 where: short stacking energy: -80.770 Base-Backbone interact. energy: 0.383 local terms energy: -108.232146 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -18.931 Dist. restrs. and SS energy: 14.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -605.931325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.931325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.092377 (E_RNA) where: Base-Base interactions energy: -435.038 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.001 local terms energy: -171.053925 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -600.147797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.147797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.447851 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.001 local terms energy: -162.597342 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -554.102567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611688 (E_RNA) where: Base-Base interactions energy: -407.303 where: short stacking energy: -143.306 Base-Backbone interact. energy: 0.893 local terms energy: -148.429659 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.509 (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: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -546.109954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.109954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574466 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -147.057 Base-Backbone interact. energy: -1.217 local terms energy: -143.294822 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -40.696 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -537.932869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.932869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.788057 (E_RNA) where: Base-Base interactions energy: -407.616 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.469 local terms energy: -130.702985 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -529.599007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.029027 (E_RNA) where: Base-Base interactions energy: -389.922 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.496 local terms energy: -139.611599 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -527.345172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.345172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.035238 (E_RNA) where: Base-Base interactions energy: -387.761 where: short stacking energy: -141.738 Base-Backbone interact. energy: -1.016 local terms energy: -139.258840 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -453.895880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.895880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.590989 (E_RNA) where: Base-Base interactions energy: -355.707 where: short stacking energy: -127.852 Base-Backbone interact. energy: 1.812 local terms energy: -106.695411 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 6.695 (S_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: 371 Temperature: 1.300000 Total energy: -493.889670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.803430 (E_RNA) where: Base-Base interactions energy: -377.952 where: short stacking energy: -137.046 Base-Backbone interact. energy: 5.270 local terms energy: -123.250948 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -301.191595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.191595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.696218 (E_RNA) where: Base-Base interactions energy: -211.190 where: short stacking energy: -69.950 Base-Backbone interact. energy: 0.956 local terms energy: -104.754900 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 13.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -600.914125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.914125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.365575 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -162.269681 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -595.518796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.518796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581779 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.001 local terms energy: -160.856104 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.063 (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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -561.831953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.229401 (E_RNA) where: Base-Base interactions energy: -409.024 where: short stacking energy: -153.206 Base-Backbone interact. energy: 3.039 local terms energy: -156.244315 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -544.240088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.240088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.912527 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -148.703 Base-Backbone interact. energy: 1.172 local terms energy: -139.535507 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -547.702739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146693 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -147.597 Base-Backbone interact. energy: -0.207 local terms energy: -144.091118 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -521.613625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.613625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.665403 (E_RNA) where: Base-Base interactions energy: -386.709 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.061 local terms energy: -135.927014 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -521.277752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.277752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.137099 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.619 local terms energy: -127.124046 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -430.548460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.548460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.471050 (E_RNA) where: Base-Base interactions energy: -325.008 where: short stacking energy: -125.250 Base-Backbone interact. energy: -1.214 local terms energy: -113.248640 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -28.721 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: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -502.429123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.429123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.138939 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -132.378 Base-Backbone interact. energy: 2.068 local terms energy: -128.991611 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 2.710 (S_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: -329.416500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.416500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.136814 (E_RNA) where: Base-Base interactions energy: -244.241 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.376 local terms energy: -96.921101 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 10.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -598.902197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.902197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210085 (E_RNA) where: Base-Base interactions energy: -435.246 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.042 local terms energy: -164.117289 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -32.863 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -570.324187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463574 (E_RNA) where: Base-Base interactions energy: -414.618 where: short stacking energy: -150.390 Base-Backbone interact. energy: -1.223 local terms energy: -154.622196 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -581.440372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.817021 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -161.282 Base-Backbone interact. energy: 0.777 local terms energy: -157.543046 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -547.921760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.921760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.355327 (E_RNA) where: Base-Base interactions energy: -412.233 where: short stacking energy: -153.166 Base-Backbone interact. energy: 2.040 local terms energy: -138.162499 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -542.241684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.241684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929203 (E_RNA) where: Base-Base interactions energy: -402.292 where: short stacking energy: -147.824 Base-Backbone interact. energy: 0.564 local terms energy: -141.200986 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -41.111 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -534.317741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.317741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697612 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -144.595 Base-Backbone interact. energy: -1.889 local terms energy: -140.419577 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -511.263563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.263563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.100151 (E_RNA) where: Base-Base interactions energy: -380.104 where: short stacking energy: -149.488 Base-Backbone interact. energy: -0.389 local terms energy: -131.607149 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -515.905942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.905942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442676 (E_RNA) where: Base-Base interactions energy: -386.770 where: short stacking energy: -142.200 Base-Backbone interact. energy: 0.688 local terms energy: -131.360798 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -434.276895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.276895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.462249 (E_RNA) where: Base-Base interactions energy: -311.341 where: short stacking energy: -113.581 Base-Backbone interact. energy: -0.374 local terms energy: -130.746891 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 8.185 (S_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: -320.138293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.138293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.547202 (E_RNA) where: Base-Base interactions energy: -235.793 where: short stacking energy: -64.434 Base-Backbone interact. energy: 0.958 local terms energy: -98.411130 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 11.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -571.516043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.516043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038227 (E_RNA) where: Base-Base interactions energy: -419.788 where: short stacking energy: -152.870 Base-Backbone interact. energy: -0.823 local terms energy: -151.427442 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -40.892 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.481874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804215 (E_RNA) where: Base-Base interactions energy: -427.759 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.000 local terms energy: -169.044438 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -587.893146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.893146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.081714 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.007 local terms energy: -161.444646 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -566.190926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.190926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.443263 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.934 local terms energy: -148.870718 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -528.697221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.317509 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -145.810 Base-Backbone interact. energy: 0.379 local terms energy: -134.367156 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -522.070574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.070574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.060223 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -137.031 Base-Backbone interact. energy: 0.018 local terms energy: -150.739496 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -504.916774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676633 (E_RNA) where: Base-Base interactions energy: -377.741 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.087 local terms energy: -130.937169 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -501.465741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.465741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.049575 (E_RNA) where: Base-Base interactions energy: -372.592 where: short stacking energy: -139.618 Base-Backbone interact. energy: -0.537 local terms energy: -130.920614 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 2.584 (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: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -439.473308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.473308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.929488 (E_RNA) where: Base-Base interactions energy: -325.594 where: short stacking energy: -117.880 Base-Backbone interact. energy: -0.302 local terms energy: -116.033541 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -312.192140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.192140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.968148 (E_RNA) where: Base-Base interactions energy: -229.348 where: short stacking energy: -72.881 Base-Backbone interact. energy: 0.405 local terms energy: -98.024876 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -22.122 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -573.818707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465154 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.396 local terms energy: -155.959707 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -595.662650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.885798 (E_RNA) where: Base-Base interactions energy: -430.290 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.002 local terms energy: -165.593647 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -588.846219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.846219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184399 (E_RNA) where: Base-Base interactions energy: -430.809 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.041 local terms energy: -158.333709 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -540.705947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511174 (E_RNA) where: Base-Base interactions energy: -408.062 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.390 local terms energy: -138.058773 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 5.805 (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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -545.944447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.944447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.412127 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -149.765 Base-Backbone interact. energy: 0.067 local terms energy: -142.003147 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -529.253087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.163868 (E_RNA) where: Base-Base interactions energy: -386.181 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.850 local terms energy: -144.132827 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -522.132049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.132049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.485649 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -131.797 Base-Backbone interact. energy: 0.757 local terms energy: -135.559396 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -492.580854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.580854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.008055 (E_RNA) where: Base-Base interactions energy: -371.342 where: short stacking energy: -136.005 Base-Backbone interact. energy: 0.835 local terms energy: -123.661191 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -457.478302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.478302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.192201 (E_RNA) where: Base-Base interactions energy: -351.603 where: short stacking energy: -129.837 Base-Backbone interact. energy: 8.121 local terms energy: -121.709837 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 7.714 (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: 375 Temperature: 1.350000 Total energy: -312.284190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.284190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.313517 (E_RNA) where: Base-Base interactions energy: -225.136 where: short stacking energy: -84.884 Base-Backbone interact. energy: 2.709 local terms energy: -103.568145 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -18.207 Dist. restrs. and SS energy: 13.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -596.674740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.674740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.935015 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.519 local terms energy: -155.886520 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -567.760827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.760827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.361226 (E_RNA) where: Base-Base interactions energy: -416.260 where: short stacking energy: -151.889 Base-Backbone interact. energy: 0.572 local terms energy: -152.672719 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -543.758667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.758667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606343 (E_RNA) where: Base-Base interactions energy: -396.839 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.029 local terms energy: -153.738284 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 6.848 (S_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: 376 Temperature: 1.050000 Total energy: -581.667150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.044110 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.122 local terms energy: -155.475606 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -534.581843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.384193 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -146.154 Base-Backbone interact. energy: 2.171 local terms energy: -142.332753 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -536.462474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.462474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.488027 (E_RNA) where: Base-Base interactions energy: -403.179 where: short stacking energy: -146.170 Base-Backbone interact. energy: -1.504 local terms energy: -132.804765 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -533.495959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.487381 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -153.255 Base-Backbone interact. energy: 0.329 local terms energy: -130.554909 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -508.026323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.861771 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.300 local terms energy: -146.336976 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -420.170299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.170299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.960052 (E_RNA) where: Base-Base interactions energy: -323.936 where: short stacking energy: -107.007 Base-Backbone interact. energy: 0.137 local terms energy: -107.161014 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 10.790 (S_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: -349.212757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.212757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.263175 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -86.232 Base-Backbone interact. energy: -0.079 local terms energy: -105.425061 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -601.193791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.193791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405338 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.294 local terms energy: -163.970952 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.471 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -544.484307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.093128 (E_RNA) where: Base-Base interactions energy: -405.429 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.007 local terms energy: -144.816271 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -561.978545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.978545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.758841 (E_RNA) where: Base-Base interactions energy: -416.374 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.273 local terms energy: -146.111708 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -42.225 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -584.600896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.600896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.010177 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.002 local terms energy: -155.985807 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -541.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.712501 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -144.311 Base-Backbone interact. energy: 0.616 local terms energy: -140.089425 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -39.502 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -541.275600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.275600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187711 (E_RNA) where: Base-Base interactions energy: -400.747 where: short stacking energy: -145.744 Base-Backbone interact. energy: 3.353 local terms energy: -145.239410 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -35.466 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -520.323288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.323288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.891571 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -130.306 Base-Backbone interact. energy: -0.815 local terms energy: -136.611175 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -521.093995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.093995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.973335 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -140.109 Base-Backbone interact. energy: 2.962 local terms energy: -134.715395 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -425.492718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.492718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.784723 (E_RNA) where: Base-Base interactions energy: -323.915 where: short stacking energy: -117.946 Base-Backbone interact. energy: 0.425 local terms energy: -113.293812 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -30.216 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: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -379.210087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.980620 (E_RNA) where: Base-Base interactions energy: -282.217 where: short stacking energy: -112.787 Base-Backbone interact. energy: 0.901 local terms energy: -107.664860 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -28.513 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -592.763085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.763085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945310 (E_RNA) where: Base-Base interactions energy: -436.714 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.000 local terms energy: -156.562142 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -548.471472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.471472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.916651 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -141.003 Base-Backbone interact. energy: -1.442 local terms energy: -157.701976 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -36.041 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.631 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -592.794121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.794121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.141275 (E_RNA) where: Base-Base interactions energy: -432.968 where: short stacking energy: -164.204 Base-Backbone interact. energy: 1.243 local terms energy: -161.416049 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -552.880556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.880556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288191 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -143.203 Base-Backbone interact. energy: 0.336 local terms energy: -144.474589 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -41.116 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -553.467940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.028506 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.254 local terms energy: -145.457641 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.901 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -531.195788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.065359 (E_RNA) where: Base-Base interactions energy: -384.924 where: short stacking energy: -135.351 Base-Backbone interact. energy: 0.253 local terms energy: -147.394641 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -520.326346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.326346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.471169 (E_RNA) where: Base-Base interactions energy: -378.194 where: short stacking energy: -138.399 Base-Backbone interact. energy: -2.127 local terms energy: -141.150600 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -523.285465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.285465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.319823 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -145.850 Base-Backbone interact. energy: -0.971 local terms energy: -126.376251 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -437.164366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.164366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.346551 (E_RNA) where: Base-Base interactions energy: -341.688 where: short stacking energy: -118.511 Base-Backbone interact. energy: 2.259 local terms energy: -111.917465 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 14.182 (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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -415.086708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.086708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.414682 (E_RNA) where: Base-Base interactions energy: -310.371 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.302 local terms energy: -114.740994 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 10.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -589.785152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.785152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914277 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.002 local terms energy: -157.392718 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -596.991442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.991442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.193093 (E_RNA) where: Base-Base interactions energy: -435.184 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.001 local terms energy: -162.007897 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -540.622375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.622375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.001833 (E_RNA) where: Base-Base interactions energy: -400.289 where: short stacking energy: -141.837 Base-Backbone interact. energy: -0.567 local terms energy: -146.760955 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 6.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -546.039014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.039014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095679 (E_RNA) where: Base-Base interactions energy: -398.366 where: short stacking energy: -144.972 Base-Backbone interact. energy: 0.956 local terms energy: -149.685950 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -537.946226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.946226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.284054 (E_RNA) where: Base-Base interactions energy: -403.441 where: short stacking energy: -144.291 Base-Backbone interact. energy: 0.559 local terms energy: -136.401596 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -531.101854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.920022 (E_RNA) where: Base-Base interactions energy: -383.527 where: short stacking energy: -136.553 Base-Backbone interact. energy: -1.021 local terms energy: -147.371878 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.818 (S_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: -530.826265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.826265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779748 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -138.656 Base-Backbone interact. energy: 0.216 local terms energy: -130.490631 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -513.718738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.718738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.724110 (E_RNA) where: Base-Base interactions energy: -386.688 where: short stacking energy: -140.014 Base-Backbone interact. energy: -1.335 local terms energy: -126.701265 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -418.556226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.556226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.613082 (E_RNA) where: Base-Base interactions energy: -327.951 where: short stacking energy: -119.655 Base-Backbone interact. energy: 1.834 local terms energy: -105.496216 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 13.057 (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: 379 Temperature: 1.350000 Total energy: -384.251675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.251675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.321357 (E_RNA) where: Base-Base interactions energy: -286.381 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.445 local terms energy: -107.495195 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 10.070 (S_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: -602.374623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.374623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.571704 (E_RNA) where: Base-Base interactions energy: -437.168 where: short stacking energy: -162.855 Base-Backbone interact. energy: -0.000 local terms energy: -165.403889 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -588.256383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.395626 (E_RNA) where: Base-Base interactions energy: -432.816 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.002 local terms energy: -155.576998 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -558.282661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.136478 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -140.982 Base-Backbone interact. energy: -0.397 local terms energy: -147.259322 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -40.929 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -536.210245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598049 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -154.110 Base-Backbone interact. energy: 0.576 local terms energy: -136.786370 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -549.768921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.861047 (E_RNA) where: Base-Base interactions energy: -407.477 where: short stacking energy: -146.685 Base-Backbone interact. energy: -0.305 local terms energy: -144.079118 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -40.237 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -516.770815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.598079 (E_RNA) where: Base-Base interactions energy: -392.846 where: short stacking energy: -144.190 Base-Backbone interact. energy: 2.693 local terms energy: -127.445128 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -41.153 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -523.020110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.020110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.737009 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -139.699 Base-Backbone interact. energy: 1.110 local terms energy: -134.748815 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 1.717 (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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -532.322667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.322667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.004078 (E_RNA) where: Base-Base interactions energy: -392.405 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.347 local terms energy: -141.496328 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -419.026140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.026140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.970145 (E_RNA) where: Base-Base interactions energy: -316.209 where: short stacking energy: -120.402 Base-Backbone interact. energy: -0.156 local terms energy: -115.605207 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 10.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -409.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.119268 (E_RNA) where: Base-Base interactions energy: -328.443 where: short stacking energy: -114.788 Base-Backbone interact. energy: 8.890 local terms energy: -96.566773 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 6.532 (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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -609.935518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.935518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951208 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.001 local terms energy: -158.641580 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -589.727993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.967647 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -164.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.141454 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -553.727125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.727125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.064347 (E_RNA) where: Base-Base interactions energy: -415.944 where: short stacking energy: -156.981 Base-Backbone interact. energy: 1.835 local terms energy: -140.955721 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -42.348 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -537.972115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.972115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.258696 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -134.690 Base-Backbone interact. energy: -0.034 local terms energy: -151.358918 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -533.408628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.408628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.543297 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -139.581 Base-Backbone interact. energy: 0.583 local terms energy: -146.181567 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -39.334 Dist. restrs. and SS energy: 7.135 (S_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: 381 Temperature: 1.150000 Total energy: -539.761553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.761553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.874261 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.506 local terms energy: -147.547922 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -524.853105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.853105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781959 (E_RNA) where: Base-Base interactions energy: -386.457 where: short stacking energy: -134.842 Base-Backbone interact. energy: 1.601 local terms energy: -142.926440 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -515.415728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.415728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.199560 (E_RNA) where: Base-Base interactions energy: -388.867 where: short stacking energy: -143.253 Base-Backbone interact. energy: 0.229 local terms energy: -127.561358 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -33.592 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -425.123874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.123874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.660316 (E_RNA) where: Base-Base interactions energy: -325.334 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.105 local terms energy: -114.253023 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 12.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -411.150043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.150043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.374453 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -118.280 Base-Backbone interact. energy: 1.585 local terms energy: -110.429531 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 12.224 (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: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -606.390237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.390237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.482369 (E_RNA) where: Base-Base interactions energy: -439.202 where: short stacking energy: -166.900 Base-Backbone interact. energy: -0.001 local terms energy: -167.717738 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -601.511209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.511209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.893895 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -166.881 Base-Backbone interact. energy: -0.002 local terms energy: -159.279578 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -557.467188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030690 (E_RNA) where: Base-Base interactions energy: -403.548 where: short stacking energy: -148.652 Base-Backbone interact. energy: -1.556 local terms energy: -152.927338 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -544.366171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.366171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.909561 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -141.716 Base-Backbone interact. energy: 1.552 local terms energy: -141.214261 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -557.890682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.890682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.437364 (E_RNA) where: Base-Base interactions energy: -413.068 where: short stacking energy: -153.919 Base-Backbone interact. energy: -0.503 local terms energy: -144.866792 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -40.820 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -527.884559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.884559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.307718 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -139.821 Base-Backbone interact. energy: 1.183 local terms energy: -137.877590 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -507.122020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.988851 (E_RNA) where: Base-Base interactions energy: -383.352 where: short stacking energy: -141.651 Base-Backbone interact. energy: 4.236 local terms energy: -130.122555 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -495.484227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.484227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.526846 (E_RNA) where: Base-Base interactions energy: -360.124 where: short stacking energy: -130.071 Base-Backbone interact. energy: 0.839 local terms energy: -139.241650 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -420.059875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.059875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.772682 (E_RNA) where: Base-Base interactions energy: -311.410 where: short stacking energy: -111.114 Base-Backbone interact. energy: -0.724 local terms energy: -115.638703 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 7.713 (S_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: 382 Temperature: 1.350000 Total energy: -400.479264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.479264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.038815 (E_RNA) where: Base-Base interactions energy: -302.710 where: short stacking energy: -107.976 Base-Backbone interact. energy: -0.257 local terms energy: -108.072501 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -603.608402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.608402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889675 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -174.025 Base-Backbone interact. energy: -0.212 local terms energy: -165.334701 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -53.227 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -566.836024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.836024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459779 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -156.202 Base-Backbone interact. energy: -1.378 local terms energy: -145.280102 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -589.759704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.759704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.170381 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.003 local terms energy: -164.116411 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -562.574463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.574463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253395 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.040 local terms energy: -158.799774 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -545.620142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.620142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615480 (E_RNA) where: Base-Base interactions energy: -396.704 where: short stacking energy: -150.030 Base-Backbone interact. energy: -0.641 local terms energy: -149.270124 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -520.215179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.215179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.554382 (E_RNA) where: Base-Base interactions energy: -385.051 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.865 local terms energy: -135.638719 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -528.171703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.166908 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -136.342 Base-Backbone interact. energy: 0.540 local terms energy: -146.071646 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -40.389 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: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -502.210066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.286147 (E_RNA) where: Base-Base interactions energy: -373.782 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.684 local terms energy: -129.820071 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -401.708917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.708917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.124678 (E_RNA) where: Base-Base interactions energy: -302.686 where: short stacking energy: -100.063 Base-Backbone interact. energy: 0.929 local terms energy: -108.368181 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 8.416 (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: 383 Temperature: 1.350000 Total energy: -410.900265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.900265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.854026 (E_RNA) where: Base-Base interactions energy: -318.893 where: short stacking energy: -109.133 Base-Backbone interact. energy: 2.254 local terms energy: -102.215568 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 7.954 (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: 384 Temperature: 0.900000 Total energy: -580.048637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.048637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.591062 (E_RNA) where: Base-Base interactions energy: -415.857 where: short stacking energy: -154.236 Base-Backbone interact. energy: 0.099 local terms energy: -164.833159 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -593.220868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.525292 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.575 local terms energy: -161.048956 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -563.432955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.432955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.336087 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -160.967 Base-Backbone interact. energy: 0.943 local terms energy: -139.281482 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -576.253158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.253158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444269 (E_RNA) where: Base-Base interactions energy: -424.701 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.007 local terms energy: -151.835777 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -543.319716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.319716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731081 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -138.210 Base-Backbone interact. energy: -0.727 local terms energy: -155.676720 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -530.339979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.339979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.228782 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.773 local terms energy: -136.599467 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -513.445908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.445908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.456869 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.290 local terms energy: -145.553419 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -495.393050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.393050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.672455 (E_RNA) where: Base-Base interactions energy: -362.473 where: short stacking energy: -130.248 Base-Backbone interact. energy: -1.033 local terms energy: -137.166427 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -430.126051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.126051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.947388 (E_RNA) where: Base-Base interactions energy: -301.558 where: short stacking energy: -113.995 Base-Backbone interact. energy: -2.439 local terms energy: -131.950301 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 5.821 (S_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: 384 Temperature: 1.350000 Total energy: -378.506496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.506496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.937657 (E_RNA) where: Base-Base interactions energy: -292.239 where: short stacking energy: -109.295 Base-Backbone interact. energy: 1.013 local terms energy: -95.711898 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 8.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -579.959975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.959975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.310235 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -156.742 Base-Backbone interact. energy: -1.460 local terms energy: -155.308883 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -586.803656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.803656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.044285 (E_RNA) where: Base-Base interactions energy: -436.765 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.280 local terms energy: -149.998497 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -563.542425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305304 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -151.769 Base-Backbone interact. energy: 0.565 local terms energy: -146.702129 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -588.015700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.015700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.451778 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.001 local terms energy: -164.192467 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -541.084704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235309 (E_RNA) where: Base-Base interactions energy: -400.320 where: short stacking energy: -144.436 Base-Backbone interact. energy: 0.462 local terms energy: -142.377777 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -513.144310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.144310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277628 (E_RNA) where: Base-Base interactions energy: -374.592 where: short stacking energy: -137.588 Base-Backbone interact. energy: 0.111 local terms energy: -140.796714 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -526.015775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.015775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.698507 (E_RNA) where: Base-Base interactions energy: -382.357 where: short stacking energy: -139.554 Base-Backbone interact. energy: -1.663 local terms energy: -142.678528 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -480.778974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.778974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.790626 (E_RNA) where: Base-Base interactions energy: -360.754 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.556 local terms energy: -121.481322 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -405.287743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.287743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.494744 (E_RNA) where: Base-Base interactions energy: -304.294 where: short stacking energy: -103.913 Base-Backbone interact. energy: 1.134 local terms energy: -109.334275 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 7.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -397.058369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.058369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.233506 (E_RNA) where: Base-Base interactions energy: -309.361 where: short stacking energy: -109.042 Base-Backbone interact. energy: -0.250 local terms energy: -95.622060 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -572.656135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552211 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -155.647 Base-Backbone interact. energy: 2.171 local terms energy: -155.333418 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -585.564840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.718475 (E_RNA) where: Base-Base interactions energy: -421.301 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.010 local terms energy: -164.407996 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -583.478214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.189729 (E_RNA) where: Base-Base interactions energy: -419.242 where: short stacking energy: -157.542 Base-Backbone interact. energy: -0.321 local terms energy: -164.653478 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -546.175951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.175951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.891067 (E_RNA) where: Base-Base interactions energy: -395.807 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.563 local terms energy: -150.521464 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -520.198935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.198935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.375244 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.987 local terms energy: -123.412525 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -37.621 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -532.283952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.283952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643788 (E_RNA) where: Base-Base interactions energy: -384.657 where: short stacking energy: -141.935 Base-Backbone interact. energy: 1.563 local terms energy: -153.549385 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -536.721414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.721414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.193510 (E_RNA) where: Base-Base interactions energy: -402.610 where: short stacking energy: -145.507 Base-Backbone interact. energy: 0.725 local terms energy: -135.308520 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -496.057079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.057079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.637045 (E_RNA) where: Base-Base interactions energy: -372.834 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.125 local terms energy: -129.677751 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -430.216689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.216689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.893784 (E_RNA) where: Base-Base interactions energy: -317.938 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.090 local terms energy: -119.866528 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -30.380 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -376.387688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.387688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.350429 (E_RNA) where: Base-Base interactions energy: -284.665 where: short stacking energy: -101.495 Base-Backbone interact. energy: 11.035 local terms energy: -117.720851 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -23.579 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -572.123196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.123196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.638710 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.703 local terms energy: -158.945037 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -592.969982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380759 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.123 local terms energy: -172.993952 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -33.448 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -584.730347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.730347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916410 (E_RNA) where: Base-Base interactions energy: -421.326 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.002 local terms energy: -163.588751 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -550.053276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.053276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.529998 (E_RNA) where: Base-Base interactions energy: -405.506 where: short stacking energy: -147.856 Base-Backbone interact. energy: -1.025 local terms energy: -143.998719 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -537.690296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.690296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.849304 (E_RNA) where: Base-Base interactions energy: -396.895 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.440 local terms energy: -141.514291 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 1.159 (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: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -526.131709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.131709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.101206 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -143.672 Base-Backbone interact. energy: 1.790 local terms energy: -142.352471 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -504.794614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.794614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.627707 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -145.346 Base-Backbone interact. energy: -0.261 local terms energy: -136.939705 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -501.311255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.311255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.005586 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -131.249 Base-Backbone interact. energy: -1.016 local terms energy: -122.292963 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -421.522025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.332735 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -111.102 Base-Backbone interact. energy: -0.799 local terms energy: -109.737763 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 4.811 (S_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: 387 Temperature: 1.350000 Total energy: -393.655850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.655850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.305348 (E_RNA) where: Base-Base interactions energy: -287.229 where: short stacking energy: -110.529 Base-Backbone interact. energy: 0.888 local terms energy: -117.963682 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -603.989478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.989478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.093369 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.321 local terms energy: -166.362315 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -51.768 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -558.882135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.632292 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.402 local terms energy: -160.324030 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -587.797914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.399137 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -161.334 Base-Backbone interact. energy: -0.158 local terms energy: -162.366813 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -549.057523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.057523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.402450 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.752 local terms energy: -139.457988 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -530.918966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.918966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.793799 (E_RNA) where: Base-Base interactions energy: -398.967 where: short stacking energy: -138.606 Base-Backbone interact. energy: 0.414 local terms energy: -133.241029 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -534.863661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.654921 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.568 local terms energy: -128.002288 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -504.875003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.875003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780811 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.366 local terms energy: -125.752790 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -504.468246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.468246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612786 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -134.844 Base-Backbone interact. energy: 0.748 local terms energy: -130.578271 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -402.406917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.406917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.091520 (E_RNA) where: Base-Base interactions energy: -308.305 where: short stacking energy: -99.316 Base-Backbone interact. energy: 0.445 local terms energy: -104.231349 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -23.114 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -423.673546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.673546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.768400 (E_RNA) where: Base-Base interactions energy: -326.259 where: short stacking energy: -114.931 Base-Backbone interact. energy: 5.822 local terms energy: -107.331153 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -601.676073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.676073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.891911 (E_RNA) where: Base-Base interactions energy: -434.853 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.042 local terms energy: -166.996781 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -27.452 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -594.253877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.253877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.364928 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.045 local terms energy: -159.498088 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -549.035802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.035802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024583 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -150.722 Base-Backbone interact. energy: -1.168 local terms energy: -146.099575 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 0.989 (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: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -551.716445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.716445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520639 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.742 local terms energy: -147.564452 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -536.470038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144912 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -143.522 Base-Backbone interact. energy: 2.462 local terms energy: -139.600251 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -538.196987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.196987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.257299 (E_RNA) where: Base-Base interactions energy: -398.308 where: short stacking energy: -143.976 Base-Backbone interact. energy: -0.135 local terms energy: -142.450883 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -504.580332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.580332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.022715 (E_RNA) where: Base-Base interactions energy: -383.417 where: short stacking energy: -137.709 Base-Backbone interact. energy: -0.576 local terms energy: -122.029125 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.442 (S_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: 389 Temperature: 1.250000 Total energy: -509.524549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.524549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.386210 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -131.252 Base-Backbone interact. energy: 2.065 local terms energy: -136.424411 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 0.862 (S_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: 389 Temperature: 1.300000 Total energy: -404.387370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.387370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.577680 (E_RNA) where: Base-Base interactions energy: -307.732 where: short stacking energy: -110.310 Base-Backbone interact. energy: -1.226 local terms energy: -104.619647 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 9.190 (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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -419.259295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.259295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.615468 (E_RNA) where: Base-Base interactions energy: -311.499 where: short stacking energy: -107.949 Base-Backbone interact. energy: 0.218 local terms energy: -114.334655 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -602.569425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.569425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633863 (E_RNA) where: Base-Base interactions energy: -443.628 where: short stacking energy: -171.233 Base-Backbone interact. energy: -0.001 local terms energy: -159.005112 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -598.812515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.812515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.171663 (E_RNA) where: Base-Base interactions energy: -435.721 where: short stacking energy: -170.695 Base-Backbone interact. energy: -0.005 local terms energy: -163.445261 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -555.253314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.771418 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.942 local terms energy: -148.927475 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -565.118787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.118787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739690 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -150.913 Base-Backbone interact. energy: 1.752 local terms energy: -155.547457 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -530.188294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.188294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.363105 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.948 local terms energy: -137.399863 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -537.014199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.014199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.733827 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -146.480 Base-Backbone interact. energy: 0.066 local terms energy: -145.195267 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -506.817447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.817447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848158 (E_RNA) where: Base-Base interactions energy: -374.802 where: short stacking energy: -139.832 Base-Backbone interact. energy: 0.275 local terms energy: -137.320381 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -40.241 Dist. restrs. and SS energy: 5.031 (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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -512.175450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.175450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.054867 (E_RNA) where: Base-Base interactions energy: -371.596 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.783 local terms energy: -140.675677 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -422.832808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.832808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.481158 (E_RNA) where: Base-Base interactions energy: -320.104 where: short stacking energy: -108.644 Base-Backbone interact. energy: 0.715 local terms energy: -105.092253 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 1.648 (S_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: 390 Temperature: 1.350000 Total energy: -392.942592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.942592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.355648 (E_RNA) where: Base-Base interactions energy: -296.671 where: short stacking energy: -105.177 Base-Backbone interact. energy: -0.810 local terms energy: -103.874151 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 8.413 (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: 391 Temperature: 0.900000 Total energy: -600.320142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.320142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.514619 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.043 local terms energy: -167.647370 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -593.770205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.770205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.148930 (E_RNA) where: Base-Base interactions energy: -430.874 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.008 local terms energy: -163.266303 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -546.747398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.747398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.479113 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -150.279 Base-Backbone interact. energy: 0.584 local terms energy: -144.114225 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -552.703921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.703921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.964022 (E_RNA) where: Base-Base interactions energy: -406.594 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.835 local terms energy: -146.535101 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -33.462 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -525.729313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.729313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.527405 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -140.941 Base-Backbone interact. energy: -1.023 local terms energy: -143.212822 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -39.055 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: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -521.693619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.693619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.623582 (E_RNA) where: Base-Base interactions energy: -385.190 where: short stacking energy: -142.719 Base-Backbone interact. energy: 5.810 local terms energy: -145.243990 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -507.622994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.622994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.202153 (E_RNA) where: Base-Base interactions energy: -381.880 where: short stacking energy: -138.059 Base-Backbone interact. energy: 1.237 local terms energy: -131.558429 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -38.039 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: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -499.910176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.542208 (E_RNA) where: Base-Base interactions energy: -381.925 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.773 local terms energy: -121.498572 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -439.721988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.721988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.540949 (E_RNA) where: Base-Base interactions energy: -337.126 where: short stacking energy: -119.853 Base-Backbone interact. energy: -0.608 local terms energy: -106.807323 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 4.819 (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: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -385.724942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.724942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.181024 (E_RNA) where: Base-Base interactions energy: -300.446 where: short stacking energy: -98.959 Base-Backbone interact. energy: -0.164 local terms energy: -97.571196 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 12.456 (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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.300106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.300106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.599578 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -173.280 Base-Backbone interact. energy: -0.000 local terms energy: -165.524923 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.605271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.605271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757333 (E_RNA) where: Base-Base interactions energy: -438.320 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.001 local terms energy: -164.436155 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -569.675085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716854 (E_RNA) where: Base-Base interactions energy: -417.749 where: short stacking energy: -153.585 Base-Backbone interact. energy: 1.142 local terms energy: -153.109653 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -541.496443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.496443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713143 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.791 local terms energy: -136.283806 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -536.523083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.523083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.775831 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -145.052 Base-Backbone interact. energy: -1.658 local terms energy: -137.122969 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -35.641 Dist. restrs. and SS energy: 1.253 (S_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: 392 Temperature: 1.150000 Total energy: -521.961251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.961251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878914 (E_RNA) where: Base-Base interactions energy: -382.145 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.304 local terms energy: -149.430045 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 9.918 (S_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: 392 Temperature: 1.200000 Total energy: -508.109902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.109902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512430 (E_RNA) where: Base-Base interactions energy: -378.394 where: short stacking energy: -140.161 Base-Backbone interact. energy: 1.330 local terms energy: -134.448527 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -39.247 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -493.961252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.961252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.963348 (E_RNA) where: Base-Base interactions energy: -369.259 where: short stacking energy: -131.034 Base-Backbone interact. energy: -0.526 local terms energy: -128.177807 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 4.002 (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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -419.044173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.044173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.846385 (E_RNA) where: Base-Base interactions energy: -308.570 where: short stacking energy: -108.974 Base-Backbone interact. energy: -1.319 local terms energy: -112.957099 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 3.802 (S_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: 392 Temperature: 1.350000 Total energy: -372.452894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.452894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125682 (E_RNA) where: Base-Base interactions energy: -276.616 where: short stacking energy: -100.959 Base-Backbone interact. energy: 3.790 local terms energy: -111.299995 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 11.673 (S_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: 393 Temperature: 0.900000 Total energy: -597.341500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514497 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.007 local terms energy: -159.372525 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -593.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.169731 (E_RNA) where: Base-Base interactions energy: -427.399 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.243 local terms energy: -166.527660 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -562.813568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.813568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.998199 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -152.465 Base-Backbone interact. energy: 1.613 local terms energy: -153.193085 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -39.757 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -538.076327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.076327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316357 (E_RNA) where: Base-Base interactions energy: -398.658 where: short stacking energy: -146.734 Base-Backbone interact. energy: -1.236 local terms energy: -141.422292 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -525.801641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.801641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.584281 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -136.960 Base-Backbone interact. energy: 1.004 local terms energy: -135.757507 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -501.913156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.913156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162549 (E_RNA) where: Base-Base interactions energy: -380.867 where: short stacking energy: -141.286 Base-Backbone interact. energy: 1.684 local terms energy: -126.863664 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 3.249 (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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -513.301020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.301020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.008569 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -141.233 Base-Backbone interact. energy: 0.283 local terms energy: -136.648782 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -488.918482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.918482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.349423 (E_RNA) where: Base-Base interactions energy: -359.917 where: short stacking energy: -132.238 Base-Backbone interact. energy: -0.230 local terms energy: -133.203038 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 4.431 (S_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: 393 Temperature: 1.300000 Total energy: -425.084982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.084982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.011013 (E_RNA) where: Base-Base interactions energy: -335.699 where: short stacking energy: -111.256 Base-Backbone interact. energy: 0.168 local terms energy: -96.479473 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 6.926 (S_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: 393 Temperature: 1.350000 Total energy: -441.834511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.834511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.940528 (E_RNA) where: Base-Base interactions energy: -329.073 where: short stacking energy: -114.929 Base-Backbone interact. energy: -1.082 local terms energy: -116.785834 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -600.392153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.392153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412305 (E_RNA) where: Base-Base interactions energy: -433.669 where: short stacking energy: -160.533 Base-Backbone interact. energy: -0.047 local terms energy: -166.696866 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -589.667382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.667382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.833034 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.238 local terms energy: -159.595209 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -552.385619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.385619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145924 (E_RNA) where: Base-Base interactions energy: -407.603 where: short stacking energy: -150.059 Base-Backbone interact. energy: 4.345 local terms energy: -149.887633 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -569.383461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409210 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -148.265 Base-Backbone interact. energy: 0.327 local terms energy: -151.660559 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -527.288373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.288373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.236704 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.524 local terms energy: -142.972811 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -533.852601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.852601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.357574 (E_RNA) where: Base-Base interactions energy: -389.774 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.260 local terms energy: -144.323016 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -511.605767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.605767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.672274 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -134.421 Base-Backbone interact. energy: -0.080 local terms energy: -131.468163 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -496.122143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.122143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.959377 (E_RNA) where: Base-Base interactions energy: -370.574 where: short stacking energy: -136.687 Base-Backbone interact. energy: -1.135 local terms energy: -126.250758 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 1.837 (S_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: 394 Temperature: 1.300000 Total energy: -464.336320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.595249 (E_RNA) where: Base-Base interactions energy: -352.553 where: short stacking energy: -130.728 Base-Backbone interact. energy: 0.707 local terms energy: -116.749325 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 4.259 (S_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: 394 Temperature: 1.350000 Total energy: -421.971877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.971877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.251864 (E_RNA) where: Base-Base interactions energy: -310.288 where: short stacking energy: -103.049 Base-Backbone interact. energy: 5.908 local terms energy: -122.871822 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 5.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.877936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.877936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.167454 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.156 local terms energy: -169.821832 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -564.358734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157929 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -144.633 Base-Backbone interact. energy: -1.449 local terms energy: -150.321228 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -586.986582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.986582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.453544 (E_RNA) where: Base-Base interactions energy: -427.696 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.577 local terms energy: -159.181307 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -551.119621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.119621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826119 (E_RNA) where: Base-Base interactions energy: -415.450 where: short stacking energy: -149.166 Base-Backbone interact. energy: -1.734 local terms energy: -134.641462 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -534.591986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.591986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.648633 (E_RNA) where: Base-Base interactions energy: -396.948 where: short stacking energy: -131.477 Base-Backbone interact. energy: -1.115 local terms energy: -137.585762 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 1.057 (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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -529.150336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.150336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.819742 (E_RNA) where: Base-Base interactions energy: -403.653 where: short stacking energy: -147.199 Base-Backbone interact. energy: 0.064 local terms energy: -126.838230 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -509.903312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.196267 (E_RNA) where: Base-Base interactions energy: -391.025 where: short stacking energy: -134.526 Base-Backbone interact. energy: -1.259 local terms energy: -120.912054 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -492.340798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.223251 (E_RNA) where: Base-Base interactions energy: -357.805 where: short stacking energy: -132.253 Base-Backbone interact. energy: -0.175 local terms energy: -136.243356 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 1.882 (S_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: 395 Temperature: 1.300000 Total energy: -507.272054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.272054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237860 (E_RNA) where: Base-Base interactions energy: -367.779 where: short stacking energy: -137.010 Base-Backbone interact. energy: -0.554 local terms energy: -139.904550 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -411.039847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.039847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.001299 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -109.984 Base-Backbone interact. energy: 1.477 local terms energy: -107.533196 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -599.334693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.334693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684329 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.001 local terms energy: -163.488238 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -568.200080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.200080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.772362 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -149.425 Base-Backbone interact. energy: 1.273 local terms energy: -155.668859 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.397161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.705771 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.002 local terms energy: -155.154910 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -552.790910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.200065 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -141.998 Base-Backbone interact. energy: -0.884 local terms energy: -148.780734 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -41.733 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -549.897768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.897768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483502 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -151.362 Base-Backbone interact. energy: -1.712 local terms energy: -148.366691 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -517.514231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.834285 (E_RNA) where: Base-Base interactions energy: -378.974 where: short stacking energy: -134.759 Base-Backbone interact. energy: 1.578 local terms energy: -140.438518 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -519.362253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.362253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.078851 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.235 local terms energy: -134.465079 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -499.899711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.899711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.386890 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.838 local terms energy: -123.958637 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 1.487 (S_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: 396 Temperature: 1.300000 Total energy: -462.072207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.072207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.097397 (E_RNA) where: Base-Base interactions energy: -353.251 where: short stacking energy: -128.690 Base-Backbone interact. energy: 6.120 local terms energy: -117.966582 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 3.025 (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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -422.591001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.591001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.301400 (E_RNA) where: Base-Base interactions energy: -329.661 where: short stacking energy: -112.332 Base-Backbone interact. energy: 5.705 local terms energy: -103.345595 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -609.800969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.800969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.972661 (E_RNA) where: Base-Base interactions energy: -441.100 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.001 local terms energy: -168.871119 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -603.458236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.458236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.776508 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.162 local terms energy: -165.333660 where: bonds (distance) C4'-P energy: -31.133 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -554.543130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.668848 (E_RNA) where: Base-Base interactions energy: -411.403 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.502 local terms energy: -142.764518 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -544.807127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.269881 (E_RNA) where: Base-Base interactions energy: -398.629 where: short stacking energy: -150.947 Base-Backbone interact. energy: -1.195 local terms energy: -145.446067 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -551.911601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.700429 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -147.605 Base-Backbone interact. energy: -1.051 local terms energy: -148.036942 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -41.755 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -530.500243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.500243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.430882 (E_RNA) where: Base-Base interactions energy: -397.439 where: short stacking energy: -145.747 Base-Backbone interact. energy: 3.861 local terms energy: -137.853028 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -531.684467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.941970 (E_RNA) where: Base-Base interactions energy: -381.534 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.920 local terms energy: -150.488066 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -506.147982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.147982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.704888 (E_RNA) where: Base-Base interactions energy: -379.682 where: short stacking energy: -139.176 Base-Backbone interact. energy: -0.260 local terms energy: -128.762437 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 2.557 (S_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: 397 Temperature: 1.300000 Total energy: -450.083187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.083187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.746314 (E_RNA) where: Base-Base interactions energy: -338.076 where: short stacking energy: -126.095 Base-Backbone interact. energy: 0.834 local terms energy: -124.504333 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 11.663 (S_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: -383.822008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.822008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.823109 (E_RNA) where: Base-Base interactions energy: -277.239 where: short stacking energy: -100.475 Base-Backbone interact. energy: 2.243 local terms energy: -117.827029 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 9.001 (S_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: 398 Temperature: 0.900000 Total energy: -599.989273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.377906 (E_RNA) where: Base-Base interactions energy: -430.175 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.042 local terms energy: -170.160882 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -596.192635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.192635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.883829 (E_RNA) where: Base-Base interactions energy: -432.807 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.045 local terms energy: -164.031870 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -551.735988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.735988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.912019 (E_RNA) where: Base-Base interactions energy: -409.687 where: short stacking energy: -152.314 Base-Backbone interact. energy: -0.034 local terms energy: -142.190990 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -553.930365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.930365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.499169 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -147.753 Base-Backbone interact. energy: -1.027 local terms energy: -142.344934 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -551.484536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.484536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.389009 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -150.679 Base-Backbone interact. energy: -1.964 local terms energy: -141.419261 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -546.089032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.089032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.691483 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -153.588 Base-Backbone interact. energy: 3.429 local terms energy: -139.434727 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -515.030413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.030413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243709 (E_RNA) where: Base-Base interactions energy: -378.142 where: short stacking energy: -143.079 Base-Backbone interact. energy: -0.200 local terms energy: -137.902112 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 1.213 (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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -516.783894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.123371 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -142.595 Base-Backbone interact. energy: 4.935 local terms energy: -138.526897 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 2.339 (S_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: 398 Temperature: 1.300000 Total energy: -439.226713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.226713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.700260 (E_RNA) where: Base-Base interactions energy: -337.427 where: short stacking energy: -121.367 Base-Backbone interact. energy: 0.587 local terms energy: -108.860779 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 6.474 (S_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: 398 Temperature: 1.350000 Total energy: -413.674304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.674304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.262564 (E_RNA) where: Base-Base interactions energy: -315.117 where: short stacking energy: -113.888 Base-Backbone interact. energy: 5.416 local terms energy: -107.561384 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 3.588 (S_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: 399 Temperature: 0.900000 Total energy: -601.253196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.683563 (E_RNA) where: Base-Base interactions energy: -440.486 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.002 local terms energy: -161.195904 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -563.894688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.894688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.345223 (E_RNA) where: Base-Base interactions energy: -417.984 where: short stacking energy: -150.718 Base-Backbone interact. energy: 0.688 local terms energy: -147.049298 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -592.247123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.247123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.308582 (E_RNA) where: Base-Base interactions energy: -432.216 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.291 local terms energy: -159.801519 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -546.709846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.709846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.083203 (E_RNA) where: Base-Base interactions energy: -404.279 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.704 local terms energy: -142.099787 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -552.151165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.151165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704635 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -154.058 Base-Backbone interact. energy: -1.015 local terms energy: -137.449162 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -530.532187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.532187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134605 (E_RNA) where: Base-Base interactions energy: -393.846 where: short stacking energy: -139.159 Base-Backbone interact. energy: -1.448 local terms energy: -138.888758 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.048 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -519.558322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.558322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.396616 (E_RNA) where: Base-Base interactions energy: -387.960 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.812 local terms energy: -131.624876 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -502.019138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.019138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674641 (E_RNA) where: Base-Base interactions energy: -376.401 where: short stacking energy: -136.371 Base-Backbone interact. energy: 0.256 local terms energy: -127.529176 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -446.649220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.649220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.231236 (E_RNA) where: Base-Base interactions energy: -340.869 where: short stacking energy: -127.349 Base-Backbone interact. energy: 0.618 local terms energy: -115.980516 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 9.582 (S_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: 399 Temperature: 1.350000 Total energy: -400.321370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.321370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.729368 (E_RNA) where: Base-Base interactions energy: -296.278 where: short stacking energy: -100.271 Base-Backbone interact. energy: -0.562 local terms energy: -109.889583 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 6.408 (S_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: 400 Temperature: 0.900000 Total energy: -574.329846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107046 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -154.091 Base-Backbone interact. energy: -0.675 local terms energy: -157.222246 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -603.472581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.472581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.056546 (E_RNA) where: Base-Base interactions energy: -434.772 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.043 local terms energy: -169.241877 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -589.117491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.117491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.253267 (E_RNA) where: Base-Base interactions energy: -432.214 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.001 local terms energy: -157.038572 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -535.131435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.131435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813667 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -146.540 Base-Backbone interact. energy: -0.794 local terms energy: -138.316211 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -536.942336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.942336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.713590 (E_RNA) where: Base-Base interactions energy: -400.628 where: short stacking energy: -139.867 Base-Backbone interact. energy: -1.616 local terms energy: -139.158415 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -547.925937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.925937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419207 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -147.585 Base-Backbone interact. energy: 2.649 local terms energy: -159.323501 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -511.526034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.526034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325552 (E_RNA) where: Base-Base interactions energy: -383.209 where: short stacking energy: -135.336 Base-Backbone interact. energy: -0.855 local terms energy: -129.261470 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -516.096916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.096916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.247264 (E_RNA) where: Base-Base interactions energy: -382.753 where: short stacking energy: -140.349 Base-Backbone interact. energy: 1.236 local terms energy: -137.730232 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 3.150 (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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -414.721602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.721602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.648283 (E_RNA) where: Base-Base interactions energy: -306.045 where: short stacking energy: -106.118 Base-Backbone interact. energy: 5.154 local terms energy: -118.756897 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -415.196206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.196206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.860134 (E_RNA) where: Base-Base interactions energy: -312.095 where: short stacking energy: -119.589 Base-Backbone interact. energy: 7.638 local terms energy: -116.403515 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -561.493393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769637 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -147.623 Base-Backbone interact. energy: -1.346 local terms energy: -151.539432 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -594.453881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.453881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.776666 (E_RNA) where: Base-Base interactions energy: -432.210 where: short stacking energy: -167.356 Base-Backbone interact. energy: -0.000 local terms energy: -162.566437 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -33.822 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -582.432120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.975320 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.124 local terms energy: -154.471968 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -537.268577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011642 (E_RNA) where: Base-Base interactions energy: -396.158 where: short stacking energy: -139.645 Base-Backbone interact. energy: -0.651 local terms energy: -144.047846 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -532.069621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.069621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.028072 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.454 local terms energy: -139.315889 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -531.982461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269894 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -143.925 Base-Backbone interact. energy: 1.532 local terms energy: -134.959146 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -526.137396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.137396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.793111 (E_RNA) where: Base-Base interactions energy: -406.680 where: short stacking energy: -142.086 Base-Backbone interact. energy: 0.279 local terms energy: -120.392698 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -522.438900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.438900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.065524 (E_RNA) where: Base-Base interactions energy: -379.482 where: short stacking energy: -135.634 Base-Backbone interact. energy: -1.534 local terms energy: -147.048741 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 5.627 (S_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: 401 Temperature: 1.300000 Total energy: -410.782592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.782592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.457160 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -108.231 Base-Backbone interact. energy: -1.125 local terms energy: -109.449146 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 3.675 (S_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: 401 Temperature: 1.350000 Total energy: -410.871167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.871167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.443892 (E_RNA) where: Base-Base interactions energy: -312.807 where: short stacking energy: -117.856 Base-Backbone interact. energy: 0.822 local terms energy: -110.458434 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 11.573 (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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -596.105513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.105513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.219838 (E_RNA) where: Base-Base interactions energy: -439.628 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.000 local terms energy: -156.668029 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -563.296811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.486064 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -157.094 Base-Backbone interact. energy: 4.253 local terms energy: -139.676038 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.651273 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -166.904 Base-Backbone interact. energy: -0.002 local terms energy: -157.633035 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -546.820471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.820471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.084875 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.150 local terms energy: -126.633273 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -526.411743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.865476 (E_RNA) where: Base-Base interactions energy: -399.893 where: short stacking energy: -146.651 Base-Backbone interact. energy: -1.612 local terms energy: -125.360455 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -534.749848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.749848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.164527 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -146.078 Base-Backbone interact. energy: 6.163 local terms energy: -146.072560 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -534.514370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.514370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.938403 (E_RNA) where: Base-Base interactions energy: -405.215 where: short stacking energy: -152.140 Base-Backbone interact. energy: 3.998 local terms energy: -133.721412 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -528.285826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.285826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.300568 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -143.825 Base-Backbone interact. energy: -1.210 local terms energy: -130.245617 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -40.773 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -429.670535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.670535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.464616 (E_RNA) where: Base-Base interactions energy: -309.998 where: short stacking energy: -104.375 Base-Backbone interact. energy: -1.492 local terms energy: -122.974343 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -30.345 Dist. restrs. and SS energy: 4.794 (S_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: 402 Temperature: 1.350000 Total energy: -381.431156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.431156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.350121 (E_RNA) where: Base-Base interactions energy: -279.715 where: short stacking energy: -93.616 Base-Backbone interact. energy: 4.385 local terms energy: -111.019964 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 4.919 (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: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.203512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.203512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.386518 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -167.532900 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -594.467145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.588827 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.126 local terms energy: -160.598202 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -570.806721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.806721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334382 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -149.586 Base-Backbone interact. energy: -1.354 local terms energy: -155.644456 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -546.884892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.884892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235628 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -146.750 Base-Backbone interact. energy: -0.352 local terms energy: -127.581937 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -536.061935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.061935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605568 (E_RNA) where: Base-Base interactions energy: -389.255 where: short stacking energy: -138.797 Base-Backbone interact. energy: -1.093 local terms energy: -146.257589 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -527.237510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.237510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.538759 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -142.415 Base-Backbone interact. energy: 1.700 local terms energy: -126.810228 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -512.129106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.129106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.948969 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -138.102 Base-Backbone interact. energy: -0.030 local terms energy: -134.995145 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -40.786 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -519.821744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.821744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.473193 (E_RNA) where: Base-Base interactions energy: -378.601 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.341 local terms energy: -142.530967 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 1.651 (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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -421.145827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.145827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.504127 (E_RNA) where: Base-Base interactions energy: -307.430 where: short stacking energy: -113.556 Base-Backbone interact. energy: 1.611 local terms energy: -124.684815 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 9.358 (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: 403 Temperature: 1.350000 Total energy: -393.663073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.154860 (E_RNA) where: Base-Base interactions energy: -296.075 where: short stacking energy: -101.489 Base-Backbone interact. energy: 1.068 local terms energy: -103.147673 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -604.373282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.373282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.556330 (E_RNA) where: Base-Base interactions energy: -437.130 where: short stacking energy: -160.337 Base-Backbone interact. energy: -0.014 local terms energy: -167.678710 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -599.713532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.713532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.912428 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.001 local terms energy: -164.540345 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -559.453953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.881312 (E_RNA) where: Base-Base interactions energy: -404.737 where: short stacking energy: -145.003 Base-Backbone interact. energy: 0.044 local terms energy: -156.188143 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -547.982116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330837 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.329 local terms energy: -143.269563 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -531.516483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.516483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.924651 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -143.281 Base-Backbone interact. energy: -1.104 local terms energy: -142.115169 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -529.783849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.783849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.997820 (E_RNA) where: Base-Base interactions energy: -394.093 where: short stacking energy: -139.705 Base-Backbone interact. energy: -1.679 local terms energy: -135.225280 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -521.057160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.057160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527991 (E_RNA) where: Base-Base interactions energy: -393.707 where: short stacking energy: -144.666 Base-Backbone interact. energy: 0.403 local terms energy: -129.224511 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -40.031 Dist. restrs. and SS energy: 1.471 (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: 9 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -512.860914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.860914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.990566 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.529 local terms energy: -134.696954 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.130 (S_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: 404 Temperature: 1.300000 Total energy: -420.108166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.108166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.319545 (E_RNA) where: Base-Base interactions energy: -304.641 where: short stacking energy: -99.081 Base-Backbone interact. energy: 5.418 local terms energy: -123.096208 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 2.211 (S_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: 404 Temperature: 1.350000 Total energy: -399.045420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.045420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.796590 (E_RNA) where: Base-Base interactions energy: -290.845 where: short stacking energy: -98.791 Base-Backbone interact. energy: -2.440 local terms energy: -113.511428 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 7.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.711781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.711781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.012590 (E_RNA) where: Base-Base interactions energy: -441.669 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.001 local terms energy: -167.342439 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -591.764496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.922664 (E_RNA) where: Base-Base interactions energy: -441.399 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.003 local terms energy: -150.520878 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -551.288780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.288780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.941711 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -149.191 Base-Backbone interact. energy: -1.276 local terms energy: -145.999352 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 2.653 (S_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: 405 Temperature: 1.050000 Total energy: -533.730736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.730736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.730084 (E_RNA) where: Base-Base interactions energy: -399.573 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.549 local terms energy: -137.904706 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -546.624077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.624077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381667 (E_RNA) where: Base-Base interactions energy: -399.271 where: short stacking energy: -140.967 Base-Backbone interact. energy: -1.148 local terms energy: -146.962953 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -537.049281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.049281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782654 (E_RNA) where: Base-Base interactions energy: -390.485 where: short stacking energy: -138.059 Base-Backbone interact. energy: -0.400 local terms energy: -150.897947 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -517.242292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.242292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.831652 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -142.337 Base-Backbone interact. energy: -1.505 local terms energy: -131.034799 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.589 (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: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -521.726307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.798270 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -141.378 Base-Backbone interact. energy: 0.377 local terms energy: -131.172769 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -421.753300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.753300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.172466 (E_RNA) where: Base-Base interactions energy: -308.563 where: short stacking energy: -117.259 Base-Backbone interact. energy: 1.798 local terms energy: -120.407992 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -406.715762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.715762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.181817 (E_RNA) where: Base-Base interactions energy: -304.310 where: short stacking energy: -113.838 Base-Backbone interact. energy: 0.605 local terms energy: -112.476690 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 9.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -594.825151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.825151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.991463 (E_RNA) where: Base-Base interactions energy: -434.538 where: short stacking energy: -163.916 Base-Backbone interact. energy: -0.298 local terms energy: -160.155199 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -597.714397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.714397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.021495 (E_RNA) where: Base-Base interactions energy: -439.233 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.361 local terms energy: -158.428026 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -543.915112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.915112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.423176 (E_RNA) where: Base-Base interactions energy: -398.779 where: short stacking energy: -143.427 Base-Backbone interact. energy: -1.625 local terms energy: -147.568816 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -534.958787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.958787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.598339 (E_RNA) where: Base-Base interactions energy: -399.730 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.922 local terms energy: -136.946301 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -541.046051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.046051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165585 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -142.116 Base-Backbone interact. energy: -0.833 local terms energy: -138.760403 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -530.063858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.063858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.937540 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -146.785 Base-Backbone interact. energy: 4.499 local terms energy: -132.836820 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -535.440527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.909213 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -140.038 Base-Backbone interact. energy: 0.212 local terms energy: -142.101540 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -524.197853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.197853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.684944 (E_RNA) where: Base-Base interactions energy: -389.457 where: short stacking energy: -141.517 Base-Backbone interact. energy: 0.900 local terms energy: -136.128358 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -393.310173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.310173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.263794 (E_RNA) where: Base-Base interactions energy: -313.037 where: short stacking energy: -115.539 Base-Backbone interact. energy: 13.365 local terms energy: -100.591448 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 6.954 (S_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: 406 Temperature: 1.350000 Total energy: -407.719088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.719088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.131787 (E_RNA) where: Base-Base interactions energy: -301.198 where: short stacking energy: -108.147 Base-Backbone interact. energy: 3.625 local terms energy: -116.558300 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 6.413 (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: 407 Temperature: 0.900000 Total energy: -604.286144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.286144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479604 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -170.411 Base-Backbone interact. energy: -0.001 local terms energy: -161.722512 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -597.602314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.602314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740335 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.361 local terms energy: -161.304183 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -551.882934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.052376 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -146.262 Base-Backbone interact. energy: -1.305 local terms energy: -140.564037 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -532.776416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.776416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.264435 (E_RNA) where: Base-Base interactions energy: -399.097 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.781 local terms energy: -133.386196 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -514.310560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.310560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.947861 (E_RNA) where: Base-Base interactions energy: -378.338 where: short stacking energy: -133.478 Base-Backbone interact. energy: 0.174 local terms energy: -137.783442 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 1.637 (S_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: 407 Temperature: 1.150000 Total energy: -533.685628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.078963 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.527 local terms energy: -141.461842 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -520.153516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.153516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355648 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -149.912 Base-Backbone interact. energy: 0.080 local terms energy: -130.628243 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -515.154472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.154472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.092824 (E_RNA) where: Base-Base interactions energy: -381.967 where: short stacking energy: -142.111 Base-Backbone interact. energy: -1.827 local terms energy: -133.299141 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.938 (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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -430.793980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.793980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.274912 (E_RNA) where: Base-Base interactions energy: -314.344 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.675 local terms energy: -125.255818 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 9.481 (S_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: 407 Temperature: 1.350000 Total energy: -414.436514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.436514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.756311 (E_RNA) where: Base-Base interactions energy: -317.682 where: short stacking energy: -107.551 Base-Backbone interact. energy: 1.864 local terms energy: -101.938294 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -600.153895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.153895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.330781 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -163.086 Base-Backbone interact. energy: -0.002 local terms energy: -164.021397 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -592.426419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.426419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889792 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.001 local terms energy: -168.945850 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -549.228818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.228818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.760181 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -145.640 Base-Backbone interact. energy: 0.424 local terms energy: -144.837217 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -543.035805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.572669 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -147.290 Base-Backbone interact. energy: 0.034 local terms energy: -144.356466 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -545.591359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.591359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.090496 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -146.866 Base-Backbone interact. energy: 1.488 local terms energy: -142.235276 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -515.155734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.155734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.503711 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -133.865 Base-Backbone interact. energy: -0.689 local terms energy: -132.989440 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -529.849518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.849518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.127747 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.285 local terms energy: -139.155916 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -40.673 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -510.599262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.599262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.452824 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -140.494 Base-Backbone interact. energy: -0.606 local terms energy: -118.678314 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 1.854 (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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -426.785708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.785708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.347723 (E_RNA) where: Base-Base interactions energy: -318.296 where: short stacking energy: -112.462 Base-Backbone interact. energy: 3.428 local terms energy: -115.479292 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -24.656 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -416.751023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.751023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.328678 (E_RNA) where: Base-Base interactions energy: -336.755 where: short stacking energy: -118.662 Base-Backbone interact. energy: 3.159 local terms energy: -94.733208 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -26.396 Dist. restrs. and SS energy: 11.578 (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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -606.121647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.121647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.649083 (E_RNA) where: Base-Base interactions energy: -443.694 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.001 local terms energy: -162.954033 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -591.080710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.262149 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.000 local terms energy: -158.066254 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -556.824928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176958 (E_RNA) where: Base-Base interactions energy: -409.551 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.514 local terms energy: -148.535901 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -559.353298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081941 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -153.032 Base-Backbone interact. energy: 0.457 local terms energy: -144.863580 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -41.104 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -542.585479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.585479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.611558 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -139.245 Base-Backbone interact. energy: -0.970 local terms energy: -151.166301 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -542.700145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.700145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295078 (E_RNA) where: Base-Base interactions energy: -404.849 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.333 local terms energy: -138.113247 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -41.325 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -501.068782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.068782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.235751 (E_RNA) where: Base-Base interactions energy: -368.093 where: short stacking energy: -133.656 Base-Backbone interact. energy: -1.483 local terms energy: -135.659987 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 4.167 (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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -513.617923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.617923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.258928 (E_RNA) where: Base-Base interactions energy: -387.020 where: short stacking energy: -141.916 Base-Backbone interact. energy: 1.786 local terms energy: -130.545692 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -41.061 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -404.631335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.631335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.528273 (E_RNA) where: Base-Base interactions energy: -295.211 where: short stacking energy: -99.792 Base-Backbone interact. energy: 0.095 local terms energy: -114.411768 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -413.137218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.137218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.654593 (E_RNA) where: Base-Base interactions energy: -314.423 where: short stacking energy: -106.107 Base-Backbone interact. energy: -0.054 local terms energy: -103.177572 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -602.132174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.132174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.497315 (E_RNA) where: Base-Base interactions energy: -436.309 where: short stacking energy: -171.766 Base-Backbone interact. energy: -0.001 local terms energy: -166.187458 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -592.527431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.527431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.606324 (E_RNA) where: Base-Base interactions energy: -425.824 where: short stacking energy: -162.740 Base-Backbone interact. energy: -0.000 local terms energy: -166.782430 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -548.625547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.326181 (E_RNA) where: Base-Base interactions energy: -402.159 where: short stacking energy: -143.970 Base-Backbone interact. energy: -1.575 local terms energy: -147.076991 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -554.203290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649312 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.686 local terms energy: -147.770925 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -540.962552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.962552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.691272 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -142.478 Base-Backbone interact. energy: -1.050 local terms energy: -148.365969 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -525.586870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.586870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.234008 (E_RNA) where: Base-Base interactions energy: -388.015 where: short stacking energy: -145.027 Base-Backbone interact. energy: -1.105 local terms energy: -138.114150 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -526.449389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.449389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.700310 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -139.657 Base-Backbone interact. energy: 0.078 local terms energy: -137.737082 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -491.005282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.005282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.541371 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -129.789 Base-Backbone interact. energy: -1.172 local terms energy: -128.244775 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -419.755606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.755606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.538236 (E_RNA) where: Base-Base interactions energy: -316.143 where: short stacking energy: -110.995 Base-Backbone interact. energy: 0.553 local terms energy: -110.947767 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -416.988216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.988216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.177440 (E_RNA) where: Base-Base interactions energy: -305.748 where: short stacking energy: -102.671 Base-Backbone interact. energy: 3.612 local terms energy: -119.041471 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 4.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -600.872744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981778 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -168.780 Base-Backbone interact. energy: -0.047 local terms energy: -166.667767 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -596.331591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.331591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.554182 (E_RNA) where: Base-Base interactions energy: -439.105 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.124 local terms energy: -157.325232 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -550.417418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.417418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.641167 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -151.291 Base-Backbone interact. energy: -1.388 local terms energy: -141.113157 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 3.224 (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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -559.277152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.277152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691732 (E_RNA) where: Base-Base interactions energy: -406.848 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.033 local terms energy: -152.810780 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -536.818373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.818373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999957 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -143.249 Base-Backbone interact. energy: -1.301 local terms energy: -140.545830 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -533.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274731 (E_RNA) where: Base-Base interactions energy: -397.091 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.060 local terms energy: -143.123470 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -40.274 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: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -510.520040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.520040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.022114 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -142.877 Base-Backbone interact. energy: -1.087 local terms energy: -131.820980 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -477.890249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.890249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883603 (E_RNA) where: Base-Base interactions energy: -354.117 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.201 local terms energy: -129.565755 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -35.574 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: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -419.325669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.325669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.357056 (E_RNA) where: Base-Base interactions energy: -310.074 where: short stacking energy: -116.486 Base-Backbone interact. energy: -1.021 local terms energy: -124.262860 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -27.595 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: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -384.614838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.614838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.807296 (E_RNA) where: Base-Base interactions energy: -280.454 where: short stacking energy: -106.834 Base-Backbone interact. energy: -1.029 local terms energy: -110.324729 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -599.299475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.299475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.541112 (E_RNA) where: Base-Base interactions energy: -441.758 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.001 local terms energy: -157.912047 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -595.157410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.157410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.790177 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -160.675 Base-Backbone interact. energy: -0.241 local terms energy: -165.838664 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -556.514869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.514869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.553982 (E_RNA) where: Base-Base interactions energy: -401.667 where: short stacking energy: -142.451 Base-Backbone interact. energy: -1.540 local terms energy: -154.346990 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -560.502333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.502333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090533 (E_RNA) where: Base-Base interactions energy: -411.511 where: short stacking energy: -148.931 Base-Backbone interact. energy: 0.257 local terms energy: -149.836390 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -545.019887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.019887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.533157 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -148.239 Base-Backbone interact. energy: 0.399 local terms energy: -140.715881 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -540.047143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.047143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.120038 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -147.895 Base-Backbone interact. energy: -1.652 local terms energy: -138.594199 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -529.577026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.577026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.182788 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.243 local terms energy: -144.874935 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -462.161587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.161587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.447606 (E_RNA) where: Base-Base interactions energy: -341.327 where: short stacking energy: -119.612 Base-Backbone interact. energy: 0.669 local terms energy: -127.789491 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.948 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 6.286 (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: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -435.187920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.187920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.785684 (E_RNA) where: Base-Base interactions energy: -321.325 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.368 local terms energy: -118.092136 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -36.996 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: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -397.073517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.073517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.272872 (E_RNA) where: Base-Base interactions energy: -288.752 where: short stacking energy: -103.081 Base-Backbone interact. energy: 0.946 local terms energy: -115.466804 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -27.138 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -606.231853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.231853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471542 (E_RNA) where: Base-Base interactions energy: -442.020 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.018 local terms energy: -164.433108 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -53.015 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -589.642361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692509 (E_RNA) where: Base-Base interactions energy: -424.602 where: short stacking energy: -161.909 Base-Backbone interact. energy: -0.007 local terms energy: -165.083720 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -561.531601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.531601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.512028 (E_RNA) where: Base-Base interactions energy: -412.496 where: short stacking energy: -151.854 Base-Backbone interact. energy: -1.267 local terms energy: -148.748632 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 0.980 (S_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: 413 Temperature: 1.050000 Total energy: -566.104394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.104394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620450 (E_RNA) where: Base-Base interactions energy: -420.994 where: short stacking energy: -158.639 Base-Backbone interact. energy: 0.688 local terms energy: -146.314374 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -537.762005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.762005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523949 (E_RNA) where: Base-Base interactions energy: -390.150 where: short stacking energy: -141.209 Base-Backbone interact. energy: -2.203 local terms energy: -148.333420 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -543.838357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.838357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628223 (E_RNA) where: Base-Base interactions energy: -406.036 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.578 local terms energy: -138.014592 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -523.615029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.615029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922092 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.982 local terms energy: -124.881641 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -436.835420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.835420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.053440 (E_RNA) where: Base-Base interactions energy: -336.070 where: short stacking energy: -115.291 Base-Backbone interact. energy: 1.618 local terms energy: -110.600913 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 8.218 (S_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: -489.168284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.168284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.156286 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -137.943 Base-Backbone interact. energy: -0.082 local terms energy: -134.189334 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -388.921230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.921230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.085656 (E_RNA) where: Base-Base interactions energy: -283.616 where: short stacking energy: -94.702 Base-Backbone interact. energy: 1.805 local terms energy: -110.275237 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -601.693479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.693479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.984613 (E_RNA) where: Base-Base interactions energy: -439.234 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.041 local terms energy: -162.709313 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -28.048 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -598.629852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.629852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.769928 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.002 local terms energy: -166.603892 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -53.220 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -559.826237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143908 (E_RNA) where: Base-Base interactions energy: -411.520 where: short stacking energy: -144.810 Base-Backbone interact. energy: 0.786 local terms energy: -149.410439 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -546.410826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.410826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.076686 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -144.140 Base-Backbone interact. energy: 2.736 local terms energy: -147.698173 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -547.605830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.605830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948619 (E_RNA) where: Base-Base interactions energy: -406.915 where: short stacking energy: -147.222 Base-Backbone interact. energy: -0.591 local terms energy: -140.442385 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -545.193191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961648 (E_RNA) where: Base-Base interactions energy: -403.633 where: short stacking energy: -141.774 Base-Backbone interact. energy: 0.133 local terms energy: -143.847223 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -509.693451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.693451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.447452 (E_RNA) where: Base-Base interactions energy: -380.778 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.248 local terms energy: -130.421220 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -426.439173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.439173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.695057 (E_RNA) where: Base-Base interactions energy: -315.444 where: short stacking energy: -118.224 Base-Backbone interact. energy: -0.228 local terms energy: -118.023542 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 7.256 (S_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: -464.082788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.082788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.917575 (E_RNA) where: Base-Base interactions energy: -357.819 where: short stacking energy: -119.797 Base-Backbone interact. energy: -0.692 local terms energy: -107.406738 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -398.178274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.178274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.363093 (E_RNA) where: Base-Base interactions energy: -298.569 where: short stacking energy: -104.048 Base-Backbone interact. energy: 5.182 local terms energy: -110.976589 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -608.834838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.834838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.973067 (E_RNA) where: Base-Base interactions energy: -439.662 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.000 local terms energy: -169.310904 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -595.636606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.266003 (E_RNA) where: Base-Base interactions energy: -429.606 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.001 local terms energy: -166.659319 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -546.408267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.027048 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -147.969 Base-Backbone interact. energy: 0.395 local terms energy: -143.413166 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -544.105979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.105979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.989597 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -149.012 Base-Backbone interact. energy: 0.070 local terms energy: -154.315473 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -547.981823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.981823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.836017 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -139.385 Base-Backbone interact. energy: 3.019 local terms energy: -147.670902 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -523.712811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.712811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.283255 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.126 local terms energy: -128.621851 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 3.570 (S_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: 415 Temperature: 1.200000 Total energy: -527.229158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.229158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.794479 (E_RNA) where: Base-Base interactions energy: -388.638 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.361 local terms energy: -140.474767 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -503.596603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.596603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137918 (E_RNA) where: Base-Base interactions energy: -372.434 where: short stacking energy: -140.259 Base-Backbone interact. energy: -1.138 local terms energy: -132.565711 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -422.939830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.939830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.870393 (E_RNA) where: Base-Base interactions energy: -302.501 where: short stacking energy: -108.028 Base-Backbone interact. energy: -0.357 local terms energy: -127.012755 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 6.931 (S_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: -426.006254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.006254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.883156 (E_RNA) where: Base-Base interactions energy: -331.001 where: short stacking energy: -116.960 Base-Backbone interact. energy: 4.326 local terms energy: -103.207818 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -601.444960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.058932 (E_RNA) where: Base-Base interactions energy: -434.441 where: short stacking energy: -168.853 Base-Backbone interact. energy: -0.575 local terms energy: -167.042824 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.614 (S_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: -595.161897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.161897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.708880 (E_RNA) where: Base-Base interactions energy: -429.999 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.156 local terms energy: -165.553677 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -552.086581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.086581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664328 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.664 local terms energy: -145.357559 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -544.013024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.507275 (E_RNA) where: Base-Base interactions energy: -398.336 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.360 local terms energy: -145.811549 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -544.576711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.576711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.198416 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -143.064 Base-Backbone interact. energy: -0.529 local terms energy: -146.642404 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -535.455216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.455216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.680805 (E_RNA) where: Base-Base interactions energy: -395.240 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.045 local terms energy: -141.395999 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -527.865188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.865188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.831946 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -141.746 Base-Backbone interact. energy: 1.883 local terms energy: -142.478870 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -506.735794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.735794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.975198 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -136.570 Base-Backbone interact. energy: 1.041 local terms energy: -141.319440 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -422.721540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.721540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.267323 (E_RNA) where: Base-Base interactions energy: -338.335 where: short stacking energy: -115.393 Base-Backbone interact. energy: 0.395 local terms energy: -94.327653 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -28.360 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: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -418.664666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.664666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.526468 (E_RNA) where: Base-Base interactions energy: -301.644 where: short stacking energy: -109.304 Base-Backbone interact. energy: 0.679 local terms energy: -122.560782 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 4.862 (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: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -601.641527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.641527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890695 (E_RNA) where: Base-Base interactions energy: -436.271 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.001 local terms energy: -165.619088 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -592.050581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.050581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.336113 (E_RNA) where: Base-Base interactions energy: -433.740 where: short stacking energy: -165.478 Base-Backbone interact. energy: -0.001 local terms energy: -158.595433 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -550.502223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.502223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.085924 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -142.168 Base-Backbone interact. energy: 0.244 local terms energy: -157.855410 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -547.126526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173749 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -140.224 Base-Backbone interact. energy: -0.625 local terms energy: -150.548434 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -541.094650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.094650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.703457 (E_RNA) where: Base-Base interactions energy: -402.129 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.515 local terms energy: -139.058968 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -533.024699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.024699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652678 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -144.026 Base-Backbone interact. energy: 6.156 local terms energy: -142.931360 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -38.893 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -518.000835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.000835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.091749 (E_RNA) where: Base-Base interactions energy: -385.554 where: short stacking energy: -140.766 Base-Backbone interact. energy: 0.047 local terms energy: -133.584878 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -403.418118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.418118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.238269 (E_RNA) where: Base-Base interactions energy: -306.430 where: short stacking energy: -110.451 Base-Backbone interact. energy: -0.262 local terms energy: -109.546248 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 12.820 (S_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: 417 Temperature: 1.300000 Total energy: -495.326657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.326657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.149970 (E_RNA) where: Base-Base interactions energy: -376.139 where: short stacking energy: -128.043 Base-Backbone interact. energy: 2.249 local terms energy: -123.260414 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -402.560327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.560327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.326360 (E_RNA) where: Base-Base interactions energy: -305.745 where: short stacking energy: -107.929 Base-Backbone interact. energy: 2.230 local terms energy: -102.811201 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 3.766 (S_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: 418 Temperature: 0.900000 Total energy: -601.793038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.892287 (E_RNA) where: Base-Base interactions energy: -428.192 where: short stacking energy: -168.036 Base-Backbone interact. energy: -0.003 local terms energy: -173.697210 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -34.150 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -600.216919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.216919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.583252 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.000 local terms energy: -171.760078 where: bonds (distance) C4'-P energy: -31.515 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -555.497684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159719 (E_RNA) where: Base-Base interactions energy: -411.313 where: short stacking energy: -146.184 Base-Backbone interact. energy: 3.948 local terms energy: -148.794766 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -551.208352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.208352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.664261 (E_RNA) where: Base-Base interactions energy: -411.817 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.687 local terms energy: -139.159879 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -528.746058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.026916 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -143.951 Base-Backbone interact. energy: 1.510 local terms energy: -141.178426 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -542.362961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.362961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.075371 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -141.681 Base-Backbone interact. energy: -2.592 local terms energy: -142.570277 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -512.083402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.083402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.472854 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.635 local terms energy: -133.761798 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -401.129044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.129044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.940008 (E_RNA) where: Base-Base interactions energy: -288.128 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.646 local terms energy: -127.165881 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 14.811 (S_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: 418 Temperature: 1.300000 Total energy: -494.408729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.408729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.470248 (E_RNA) where: Base-Base interactions energy: -376.491 where: short stacking energy: -135.571 Base-Backbone interact. energy: 0.954 local terms energy: -119.932779 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -387.910829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.910829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.213069 (E_RNA) where: Base-Base interactions energy: -279.816 where: short stacking energy: -93.659 Base-Backbone interact. energy: -1.508 local terms energy: -109.888997 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -604.933193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.933193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156416 (E_RNA) where: Base-Base interactions energy: -431.657 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.156 local terms energy: -173.342803 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -593.821734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.821734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.380739 (E_RNA) where: Base-Base interactions energy: -433.250 where: short stacking energy: -167.550 Base-Backbone interact. energy: -0.000 local terms energy: -161.838931 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -52.126 Dist. restrs. and SS energy: 0.559 (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: 419 Temperature: 1.000000 Total energy: -550.795240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.795240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.671437 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -150.365 Base-Backbone interact. energy: -1.016 local terms energy: -153.293451 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.133 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -559.739479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.739479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.993094 (E_RNA) where: Base-Base interactions energy: -410.004 where: short stacking energy: -145.067 Base-Backbone interact. energy: 1.865 local terms energy: -151.853389 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -513.523561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.523561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458587 (E_RNA) where: Base-Base interactions energy: -367.631 where: short stacking energy: -136.680 Base-Backbone interact. energy: -1.852 local terms energy: -146.975016 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 2.935 (S_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: 419 Temperature: 1.150000 Total energy: -546.080672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.080672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.555471 (E_RNA) where: Base-Base interactions energy: -399.519 where: short stacking energy: -153.250 Base-Backbone interact. energy: -0.770 local terms energy: -146.266280 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -513.214237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726734 (E_RNA) where: Base-Base interactions energy: -385.555 where: short stacking energy: -139.013 Base-Backbone interact. energy: 1.404 local terms energy: -132.575095 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 3.512 (S_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: 419 Temperature: 1.250000 Total energy: -506.247596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.247596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.192746 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.643 local terms energy: -122.574528 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 4.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -394.977448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.977448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.031225 (E_RNA) where: Base-Base interactions energy: -288.827 where: short stacking energy: -106.787 Base-Backbone interact. energy: 0.404 local terms energy: -115.607784 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -22.175 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -387.715752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.715752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.186117 (E_RNA) where: Base-Base interactions energy: -292.964 where: short stacking energy: -95.592 Base-Backbone interact. energy: 3.680 local terms energy: -104.902495 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -25.559 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -597.593648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.593648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719223 (E_RNA) where: Base-Base interactions energy: -438.915 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.001 local terms energy: -158.803747 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -594.410871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.410871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.593858 (E_RNA) where: Base-Base interactions energy: -437.523 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.000 local terms energy: -157.070353 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -553.874695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.874695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667520 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -147.432 Base-Backbone interact. energy: 0.050 local terms energy: -145.824186 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -565.011825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.471956 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -155.024 Base-Backbone interact. energy: 3.264 local terms energy: -147.835476 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -42.833 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -529.830668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.830668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.424530 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -149.448 Base-Backbone interact. energy: 2.623 local terms energy: -135.335974 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -504.916826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850882 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -135.300 Base-Backbone interact. energy: 0.261 local terms energy: -148.462298 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -518.719113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.719113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236529 (E_RNA) where: Base-Base interactions energy: -392.520 where: short stacking energy: -145.544 Base-Backbone interact. energy: -0.339 local terms energy: -130.567619 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -511.986400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.986400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.298553 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -142.932 Base-Backbone interact. energy: 1.693 local terms energy: -127.273100 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -376.272826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.272826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.204459 (E_RNA) where: Base-Base interactions energy: -286.968 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.567 local terms energy: -97.669562 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 8.932 (S_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: 420 Temperature: 1.350000 Total energy: -364.287218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.287218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.219161 (E_RNA) where: Base-Base interactions energy: -267.993 where: short stacking energy: -95.028 Base-Backbone interact. energy: 1.865 local terms energy: -109.090732 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 10.932 (S_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: 421 Temperature: 0.900000 Total energy: -607.860283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.860283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.289341 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.000 local terms energy: -174.906845 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -596.873873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.329807 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.000 local terms energy: -165.044439 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -562.609800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.609800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212231 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.092 local terms energy: -140.589340 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -40.787 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -543.945909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.945909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.298657 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.765 local terms energy: -138.654068 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -543.934023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.934023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434110 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -144.316 Base-Backbone interact. energy: 2.507 local terms energy: -142.909436 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.992 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -526.742336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.952047 (E_RNA) where: Base-Base interactions energy: -401.524 where: short stacking energy: -144.030 Base-Backbone interact. energy: 1.516 local terms energy: -130.930852 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -516.415906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.415906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.940874 (E_RNA) where: Base-Base interactions energy: -376.782 where: short stacking energy: -143.531 Base-Backbone interact. energy: -0.463 local terms energy: -140.695971 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -490.853157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.853157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.172737 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -129.541 Base-Backbone interact. energy: -0.159 local terms energy: -127.038787 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -363.177213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.177213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.157898 (E_RNA) where: Base-Base interactions energy: -265.220 where: short stacking energy: -97.010 Base-Backbone interact. energy: -0.433 local terms energy: -102.504865 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -387.765052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.765052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.107874 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -97.262 Base-Backbone interact. energy: 0.100 local terms energy: -112.198470 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -25.170 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: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -607.524469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.668976 (E_RNA) where: Base-Base interactions energy: -444.195 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.000 local terms energy: -163.473443 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -593.132182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.132182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.228118 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.001 local terms energy: -159.434079 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -543.883680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.242566 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.417 local terms energy: -149.688981 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -545.444244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654663 (E_RNA) where: Base-Base interactions energy: -409.542 where: short stacking energy: -156.274 Base-Backbone interact. energy: 2.001 local terms energy: -139.113561 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -545.319523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.319523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432689 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -143.190 Base-Backbone interact. energy: 0.038 local terms energy: -137.105216 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -532.654893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.673570 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -145.173 Base-Backbone interact. energy: -1.256 local terms energy: -132.583484 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -518.650596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.650596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.904298 (E_RNA) where: Base-Base interactions energy: -383.966 where: short stacking energy: -133.222 Base-Backbone interact. energy: 1.408 local terms energy: -137.345754 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 1.254 (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: 422 Temperature: 1.250000 Total energy: -472.116381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.116381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.860051 (E_RNA) where: Base-Base interactions energy: -354.233 where: short stacking energy: -117.013 Base-Backbone interact. energy: 1.231 local terms energy: -123.495548 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -384.799543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.799543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.303808 (E_RNA) where: Base-Base interactions energy: -274.924 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.416 local terms energy: -119.964399 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 10.504 (S_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: 422 Temperature: 1.350000 Total energy: -359.885323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.885323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981722 (E_RNA) where: Base-Base interactions energy: -262.281 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.273 local terms energy: -109.428531 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 12.096 (S_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: 423 Temperature: 0.900000 Total energy: -611.634406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.634406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.998578 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.000 local terms energy: -174.933538 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -36.552 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -593.944391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.211808 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -167.030 Base-Backbone interact. energy: -0.000 local terms energy: -162.530874 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -536.836434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.836434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.151384 (E_RNA) where: Base-Base interactions energy: -383.055 where: short stacking energy: -137.802 Base-Backbone interact. energy: -2.043 local terms energy: -155.053847 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -550.639588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.230307 (E_RNA) where: Base-Base interactions energy: -407.560 where: short stacking energy: -150.023 Base-Backbone interact. energy: -1.182 local terms energy: -142.487768 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -538.574654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.574654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037037 (E_RNA) where: Base-Base interactions energy: -403.839 where: short stacking energy: -145.864 Base-Backbone interact. energy: 0.946 local terms energy: -136.143383 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -523.286184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.286184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.733096 (E_RNA) where: Base-Base interactions energy: -399.030 where: short stacking energy: -142.525 Base-Backbone interact. energy: -1.247 local terms energy: -125.135479 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -38.146 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -513.914505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.914505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.343981 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.489 local terms energy: -128.762219 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -500.779680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.779680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.822614 (E_RNA) where: Base-Base interactions energy: -380.995 where: short stacking energy: -130.075 Base-Backbone interact. energy: 0.787 local terms energy: -122.614705 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -396.017575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.017575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.090624 (E_RNA) where: Base-Base interactions energy: -306.299 where: short stacking energy: -114.514 Base-Backbone interact. energy: 0.767 local terms energy: -101.558347 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 11.073 (S_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: 423 Temperature: 1.350000 Total energy: -364.014257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.014257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.584659 (E_RNA) where: Base-Base interactions energy: -267.254 where: short stacking energy: -101.034 Base-Backbone interact. energy: 3.315 local terms energy: -117.645414 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 17.570 (S_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: 424 Temperature: 0.900000 Total energy: -592.669618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994486 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -156.910 Base-Backbone interact. energy: -0.000 local terms energy: -167.365974 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -596.500716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.500716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955792 (E_RNA) where: Base-Base interactions energy: -437.058 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.000 local terms energy: -159.897869 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -554.279829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.279829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.993484 (E_RNA) where: Base-Base interactions energy: -404.287 where: short stacking energy: -149.720 Base-Backbone interact. energy: 0.553 local terms energy: -151.259075 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -534.333473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.237524 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -139.332 Base-Backbone interact. energy: -2.000 local terms energy: -152.765142 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 4.904 (S_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: -530.804908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.804908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.611671 (E_RNA) where: Base-Base interactions energy: -384.021 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.782 local terms energy: -148.358978 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -545.831791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.831791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119760 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -145.444 Base-Backbone interact. energy: 0.670 local terms energy: -142.213856 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 1.288 (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: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -517.936809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.936809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.512078 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -144.376 Base-Backbone interact. energy: 2.260 local terms energy: -129.927049 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -515.934715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.934715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.628997 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -145.981 Base-Backbone interact. energy: -1.208 local terms energy: -121.803692 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -40.794 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -418.077308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.077308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.812889 (E_RNA) where: Base-Base interactions energy: -314.257 where: short stacking energy: -114.793 Base-Backbone interact. energy: 2.065 local terms energy: -110.620384 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -371.592805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.592805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764402 (E_RNA) where: Base-Base interactions energy: -280.924 where: short stacking energy: -99.858 Base-Backbone interact. energy: 3.296 local terms energy: -105.135854 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 11.172 (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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -600.551497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.551497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663955 (E_RNA) where: Base-Base interactions energy: -444.192 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.002 local terms energy: -156.469216 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -591.010488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.010488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.228752 (E_RNA) where: Base-Base interactions energy: -437.497 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.001 local terms energy: -153.730178 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -552.863713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.863713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625951 (E_RNA) where: Base-Base interactions energy: -406.657 where: short stacking energy: -151.652 Base-Backbone interact. energy: -1.589 local terms energy: -145.379916 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.762 (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: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -541.363035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.226536 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -142.035 Base-Backbone interact. energy: 0.505 local terms energy: -149.448937 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -531.370756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410284 (E_RNA) where: Base-Base interactions energy: -398.419 where: short stacking energy: -143.940 Base-Backbone interact. energy: -0.253 local terms energy: -135.738319 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -514.768791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.768791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482638 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -142.989 Base-Backbone interact. energy: -1.228 local terms energy: -128.751502 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -517.200674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.200674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.847074 (E_RNA) where: Base-Base interactions energy: -386.999 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.233 local terms energy: -130.614619 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -511.345343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.345343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.508818 (E_RNA) where: Base-Base interactions energy: -387.589 where: short stacking energy: -136.729 Base-Backbone interact. energy: 3.031 local terms energy: -127.950162 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -417.835342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.835342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.848357 (E_RNA) where: Base-Base interactions energy: -315.680 where: short stacking energy: -109.581 Base-Backbone interact. energy: -0.455 local terms energy: -105.712854 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -22.825 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -366.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.463327 (E_RNA) where: Base-Base interactions energy: -278.996 where: short stacking energy: -99.811 Base-Backbone interact. energy: 3.313 local terms energy: -100.779935 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 10.279 (S_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: -601.699243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.699243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.869372 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -163.174 Base-Backbone interact. energy: 0.131 local terms energy: -167.905481 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -603.174018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.174018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388233 (E_RNA) where: Base-Base interactions energy: -436.560 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.002 local terms energy: -166.826336 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -550.856725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173567 (E_RNA) where: Base-Base interactions energy: -412.997 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.362 local terms energy: -137.814306 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -536.740794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.740794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.889002 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -148.929 Base-Backbone interact. energy: 2.162 local terms energy: -139.879259 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -537.489428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.489428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.279652 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -144.976 Base-Backbone interact. energy: 0.297 local terms energy: -147.271148 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -517.899106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.899106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.415553 (E_RNA) where: Base-Base interactions energy: -390.206 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.940 local terms energy: -128.269644 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -524.668619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.668619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.126874 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.720 local terms energy: -144.624251 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 6.458 (S_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: 426 Temperature: 1.250000 Total energy: -508.160428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.160428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.074447 (E_RNA) where: Base-Base interactions energy: -377.159 where: short stacking energy: -134.279 Base-Backbone interact. energy: 1.877 local terms energy: -133.793329 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.914 (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: 426 Temperature: 1.300000 Total energy: -415.990101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.990101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.803715 (E_RNA) where: Base-Base interactions energy: -307.316 where: short stacking energy: -109.068 Base-Backbone interact. energy: 0.351 local terms energy: -112.839407 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 3.814 (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: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -381.040006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.157677 (E_RNA) where: Base-Base interactions energy: -270.173 where: short stacking energy: -96.101 Base-Backbone interact. energy: -1.287 local terms energy: -121.697644 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 12.118 (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: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -601.980785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.240418 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.003 local terms energy: -163.154883 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -591.713429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.713429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.251408 (E_RNA) where: Base-Base interactions energy: -429.380 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.047 local terms energy: -163.230017 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -51.999 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -553.514840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.514840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.410134 (E_RNA) where: Base-Base interactions energy: -400.312 where: short stacking energy: -148.864 Base-Backbone interact. energy: -1.536 local terms energy: -152.561854 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -542.052355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.052355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.857901 (E_RNA) where: Base-Base interactions energy: -399.040 where: short stacking energy: -145.456 Base-Backbone interact. energy: -0.793 local terms energy: -143.025610 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -534.535577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.535577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.820892 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -139.833 Base-Backbone interact. energy: 0.280 local terms energy: -147.533548 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 6.285 (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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -528.927958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.699731 (E_RNA) where: Base-Base interactions energy: -381.584 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.282 local terms energy: -149.833110 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -519.502058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.502058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.254832 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -137.857 Base-Backbone interact. energy: -0.336 local terms energy: -135.093224 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -37.159 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -495.099858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.099858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.738836 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -137.376 Base-Backbone interact. energy: 7.457 local terms energy: -127.679875 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -429.376729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.376729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.104906 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -116.214 Base-Backbone interact. energy: 2.368 local terms energy: -112.315912 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 4.728 (S_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: 427 Temperature: 1.350000 Total energy: -378.007531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.007531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.454896 (E_RNA) where: Base-Base interactions energy: -278.245 where: short stacking energy: -106.666 Base-Backbone interact. energy: -0.570 local terms energy: -114.639682 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 15.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -599.184187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.367361 (E_RNA) where: Base-Base interactions energy: -427.794 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.000 local terms energy: -171.572865 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -597.126096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.126096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.621997 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.001 local terms energy: -164.704902 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -29.227 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -551.235125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.057418 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -145.949 Base-Backbone interact. energy: -0.276 local terms energy: -149.702401 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.822 (S_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: 428 Temperature: 1.050000 Total energy: -545.741829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.741829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.888112 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.579 local terms energy: -144.173850 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 1.146 (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: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -526.381648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.381648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.095305 (E_RNA) where: Base-Base interactions energy: -388.038 where: short stacking energy: -139.613 Base-Backbone interact. energy: 3.078 local terms energy: -145.135449 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 3.714 (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: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -521.931238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.931238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.627244 (E_RNA) where: Base-Base interactions energy: -389.201 where: short stacking energy: -149.834 Base-Backbone interact. energy: -1.258 local terms energy: -133.167811 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 1.696 (S_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: 428 Temperature: 1.200000 Total energy: -509.960140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.960140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.444037 (E_RNA) where: Base-Base interactions energy: -378.071 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.155 local terms energy: -134.217540 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -533.429954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499407 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -146.894 Base-Backbone interact. energy: -0.995 local terms energy: -137.362356 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -412.139783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.139783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.588893 (E_RNA) where: Base-Base interactions energy: -309.016 where: short stacking energy: -108.778 Base-Backbone interact. energy: 0.162 local terms energy: -113.734720 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -27.729 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: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -372.812966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.393176 (E_RNA) where: Base-Base interactions energy: -282.009 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.963 local terms energy: -100.420542 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 10.580 (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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -605.985052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.985052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056666 (E_RNA) where: Base-Base interactions energy: -440.981 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.041 local terms energy: -165.033857 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -600.454112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749574 (E_RNA) where: Base-Base interactions energy: -430.897 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.000 local terms energy: -169.990353 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -554.185975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.551103 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -142.953 Base-Backbone interact. energy: -0.170 local terms energy: -147.223955 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -554.770013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.491945 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -143.857 Base-Backbone interact. energy: -0.786 local terms energy: -159.954215 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -543.184153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.793480 (E_RNA) where: Base-Base interactions energy: -398.045 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.164 local terms energy: -145.584053 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -532.874889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.874889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400762 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.489 local terms energy: -141.793267 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -519.614913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.614913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.695299 (E_RNA) where: Base-Base interactions energy: -387.646 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.463 local terms energy: -132.586124 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -38.255 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -502.045388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.045388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243401 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -142.550 Base-Backbone interact. energy: 1.026 local terms energy: -121.858569 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -435.534563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.534563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.805811 (E_RNA) where: Base-Base interactions energy: -336.770 where: short stacking energy: -117.550 Base-Backbone interact. energy: -1.065 local terms energy: -101.971334 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -13.580 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -370.749706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.749706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.691949 (E_RNA) where: Base-Base interactions energy: -286.570 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.365 local terms energy: -98.756883 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -15.677 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 14.942 (S_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: 430 Temperature: 0.900000 Total energy: -605.026102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.074207 (E_RNA) where: Base-Base interactions energy: -438.216 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.577 local terms energy: -166.281604 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -597.839037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.938765 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.001 local terms energy: -162.912369 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -564.979596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.979596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.608387 (E_RNA) where: Base-Base interactions energy: -416.954 where: short stacking energy: -151.362 Base-Backbone interact. energy: -2.417 local terms energy: -146.236683 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -537.103758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.103758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.115495 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.742 local terms energy: -140.595881 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -557.757090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.881879 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.827 local terms energy: -148.412300 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -522.086429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.860601 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -141.954 Base-Backbone interact. energy: 1.623 local terms energy: -133.136438 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -541.350306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.350306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.400164 (E_RNA) where: Base-Base interactions energy: -404.501 where: short stacking energy: -148.919 Base-Backbone interact. energy: -1.132 local terms energy: -136.768094 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -509.022232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677682 (E_RNA) where: Base-Base interactions energy: -367.617 where: short stacking energy: -133.056 Base-Backbone interact. energy: -1.216 local terms energy: -140.843893 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -429.326801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.326801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.836257 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -116.544 Base-Backbone interact. energy: 3.854 local terms energy: -116.849553 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 6.509 (S_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: 430 Temperature: 1.350000 Total energy: -380.028012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.028012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.360903 (E_RNA) where: Base-Base interactions energy: -293.026 where: short stacking energy: -102.543 Base-Backbone interact. energy: 0.534 local terms energy: -104.869186 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 17.333 (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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -600.070721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.070721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233521 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.002 local terms energy: -164.935140 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -599.594773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.594773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025253 (E_RNA) where: Base-Base interactions energy: -439.539 where: short stacking energy: -168.706 Base-Backbone interact. energy: -0.003 local terms energy: -160.483326 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -562.925430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.925430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.416258 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -148.469 Base-Backbone interact. energy: -0.065 local terms energy: -153.200187 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -542.568167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.568167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.969459 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -141.112 Base-Backbone interact. energy: 3.781 local terms energy: -147.254137 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 2.401 (S_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: 431 Temperature: 1.100000 Total energy: -541.204611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.204611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.446651 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -147.629 Base-Backbone interact. energy: 0.122 local terms energy: -131.132240 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -542.749654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.749654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.015010 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -148.909 Base-Backbone interact. energy: 0.755 local terms energy: -139.500016 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -503.354263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.354263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.069436 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -132.741 Base-Backbone interact. energy: 0.454 local terms energy: -135.554475 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -509.486900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.751013 (E_RNA) where: Base-Base interactions energy: -383.214 where: short stacking energy: -143.597 Base-Backbone interact. energy: 0.626 local terms energy: -131.162510 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 4.264 (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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -425.434343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.434343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.155710 (E_RNA) where: Base-Base interactions energy: -314.910 where: short stacking energy: -110.300 Base-Backbone interact. energy: -0.857 local terms energy: -116.388681 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -29.870 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: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -375.423602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.423602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.330967 (E_RNA) where: Base-Base interactions energy: -290.081 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.392 local terms energy: -99.857871 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -23.979 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: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -603.753795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.753795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.017194 (E_RNA) where: Base-Base interactions energy: -445.097 where: short stacking energy: -163.699 Base-Backbone interact. energy: -0.242 local terms energy: -159.206485 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -591.475238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.475238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.114462 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.001 local terms energy: -154.048449 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -568.792340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.792340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079938 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -152.876 Base-Backbone interact. energy: -0.071 local terms energy: -153.479560 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -552.889226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374706 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.048 local terms energy: -149.562519 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -532.475791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.305714 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.709 local terms energy: -134.033496 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -531.179147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.562442 (E_RNA) where: Base-Base interactions energy: -404.732 where: short stacking energy: -146.577 Base-Backbone interact. energy: -0.688 local terms energy: -127.142183 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -526.647597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.647597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.457791 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -131.950 Base-Backbone interact. energy: -1.427 local terms energy: -143.472310 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.810 (S_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: 432 Temperature: 1.250000 Total energy: -515.451509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.451509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.387011 (E_RNA) where: Base-Base interactions energy: -378.195 where: short stacking energy: -139.568 Base-Backbone interact. energy: -0.476 local terms energy: -138.715905 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 1.936 (S_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: 432 Temperature: 1.300000 Total energy: -383.078027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.078027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.717210 (E_RNA) where: Base-Base interactions energy: -286.259 where: short stacking energy: -118.186 Base-Backbone interact. energy: -1.415 local terms energy: -109.042889 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -23.592 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: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -413.907736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.907736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.547090 (E_RNA) where: Base-Base interactions energy: -306.658 where: short stacking energy: -106.796 Base-Backbone interact. energy: -0.192 local terms energy: -111.697163 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -597.466282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.466282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.538261 (E_RNA) where: Base-Base interactions energy: -436.375 where: short stacking energy: -163.206 Base-Backbone interact. energy: -0.198 local terms energy: -160.965192 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -594.797239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.797239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899748 (E_RNA) where: Base-Base interactions energy: -436.223 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.001 local terms energy: -158.676531 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -551.067652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924158 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -146.498 Base-Backbone interact. energy: -1.288 local terms energy: -141.934798 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -557.142794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.763208 (E_RNA) where: Base-Base interactions energy: -401.399 where: short stacking energy: -145.694 Base-Backbone interact. energy: -2.867 local terms energy: -153.496679 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -36.917 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -557.409721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.409721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505567 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.942 local terms energy: -143.139704 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -530.679891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.679891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296283 (E_RNA) where: Base-Base interactions energy: -383.411 where: short stacking energy: -140.227 Base-Backbone interact. energy: -1.510 local terms energy: -146.374689 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -528.733519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.733519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.209240 (E_RNA) where: Base-Base interactions energy: -400.170 where: short stacking energy: -149.003 Base-Backbone interact. energy: -1.251 local terms energy: -129.788256 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 2.476 (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: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -516.309700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.309700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.365971 (E_RNA) where: Base-Base interactions energy: -378.347 where: short stacking energy: -134.895 Base-Backbone interact. energy: 0.795 local terms energy: -139.814437 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 1.056 (S_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: 433 Temperature: 1.300000 Total energy: -395.152689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.152689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.619994 (E_RNA) where: Base-Base interactions energy: -296.949 where: short stacking energy: -110.054 Base-Backbone interact. energy: -0.374 local terms energy: -111.296920 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -27.681 Dist. restrs. and SS energy: 13.467 (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: 433 Temperature: 1.350000 Total energy: -404.648165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.648165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.105962 (E_RNA) where: Base-Base interactions energy: -307.757 where: short stacking energy: -110.294 Base-Backbone interact. energy: 2.497 local terms energy: -106.845747 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -25.896 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.539805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.539805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.081565 (E_RNA) where: Base-Base interactions energy: -445.054 where: short stacking energy: -171.267 Base-Backbone interact. energy: -0.000 local terms energy: -162.027139 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -591.366627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.744599 (E_RNA) where: Base-Base interactions energy: -423.197 where: short stacking energy: -162.628 Base-Backbone interact. energy: -0.084 local terms energy: -168.464044 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -563.115001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.115001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624569 (E_RNA) where: Base-Base interactions energy: -422.488 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.007 local terms energy: -141.128886 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -39.246 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -554.240059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.240059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485969 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -151.196 Base-Backbone interact. energy: -1.133 local terms energy: -139.168933 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -539.258881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409772 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.284 local terms energy: -135.179605 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -528.618659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.206939 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -147.029 Base-Backbone interact. energy: 0.499 local terms energy: -134.139243 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -506.834224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.834224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.267680 (E_RNA) where: Base-Base interactions energy: -379.682 where: short stacking energy: -136.586 Base-Backbone interact. energy: -0.073 local terms energy: -127.512664 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -514.359373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.359373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.450505 (E_RNA) where: Base-Base interactions energy: -384.220 where: short stacking energy: -142.080 Base-Backbone interact. energy: 2.734 local terms energy: -134.964241 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -40.654 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -415.354450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.563407 (E_RNA) where: Base-Base interactions energy: -318.049 where: short stacking energy: -117.655 Base-Backbone interact. energy: 5.097 local terms energy: -107.500752 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -417.739088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.739088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.483145 (E_RNA) where: Base-Base interactions energy: -309.811 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.270 local terms energy: -113.402344 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -29.636 Dist. restrs. and SS energy: 5.744 (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: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -593.823887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.823887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.045268 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.000 local terms energy: -162.653608 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -593.307789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.307789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436740 (E_RNA) where: Base-Base interactions energy: -440.601 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.006 local terms energy: -152.829251 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -555.498036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.787488 (E_RNA) where: Base-Base interactions energy: -414.635 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.261 local terms energy: -140.891983 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -41.129 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -566.071725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.071725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535038 (E_RNA) where: Base-Base interactions energy: -417.840 where: short stacking energy: -152.781 Base-Backbone interact. energy: -0.439 local terms energy: -148.255368 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -542.486932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.486932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.281212 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -142.233 Base-Backbone interact. energy: 0.493 local terms energy: -145.164219 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -540.904828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.904828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.982849 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.919 local terms energy: -156.666374 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -524.822742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.822742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234297 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -146.779 Base-Backbone interact. energy: 3.590 local terms energy: -137.783310 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -514.465554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.465554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.832535 (E_RNA) where: Base-Base interactions energy: -387.947 where: short stacking energy: -135.875 Base-Backbone interact. energy: 1.576 local terms energy: -129.461772 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 1.367 (S_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: 435 Temperature: 1.300000 Total energy: -406.681990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.681990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.714338 (E_RNA) where: Base-Base interactions energy: -293.419 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.790 local terms energy: -118.505075 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -27.881 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: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -479.734596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.734596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.876986 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -125.812 Base-Backbone interact. energy: 1.803 local terms energy: -137.791404 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 2.142 (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: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.330294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.330294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691446 (E_RNA) where: Base-Base interactions energy: -436.215 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.582 local terms energy: -167.895296 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -596.844104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.844104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097455 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.000 local terms energy: -166.022743 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -562.571667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.571667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061950 (E_RNA) where: Base-Base interactions energy: -416.369 where: short stacking energy: -155.695 Base-Backbone interact. energy: 7.123 local terms energy: -153.815044 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -554.674371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.332625 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.055 local terms energy: -148.448257 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -555.008698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.411048 (E_RNA) where: Base-Base interactions energy: -404.145 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.320 local terms energy: -150.945783 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -539.574495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169781 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -136.810 Base-Backbone interact. energy: -2.396 local terms energy: -147.514068 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 1.595 (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: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -511.548521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.860131 (E_RNA) where: Base-Base interactions energy: -379.713 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.148 local terms energy: -134.999757 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -507.922982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.428283 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.987 local terms energy: -133.775016 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -471.161485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.161485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.141409 (E_RNA) where: Base-Base interactions energy: -362.688 where: short stacking energy: -138.409 Base-Backbone interact. energy: 1.420 local terms energy: -115.873928 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -408.091270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.091270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.985283 (E_RNA) where: Base-Base interactions energy: -294.066 where: short stacking energy: -102.310 Base-Backbone interact. energy: -2.209 local terms energy: -118.710547 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 6.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -601.710137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081002 (E_RNA) where: Base-Base interactions energy: -431.458 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.000 local terms energy: -170.623079 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -604.150107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.150107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694525 (E_RNA) where: Base-Base interactions energy: -435.299 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.002 local terms energy: -169.393628 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -552.327081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.796863 (E_RNA) where: Base-Base interactions energy: -417.454 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.352 local terms energy: -134.990854 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -548.790662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423700 (E_RNA) where: Base-Base interactions energy: -406.043 where: short stacking energy: -152.505 Base-Backbone interact. energy: 4.409 local terms energy: -147.789524 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -555.373661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.373661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602099 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -153.241 Base-Backbone interact. energy: 0.902 local terms energy: -141.232445 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -535.864531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.864531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.971988 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.820 local terms energy: -140.747176 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -508.984465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.984465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884883 (E_RNA) where: Base-Base interactions energy: -375.480 where: short stacking energy: -136.920 Base-Backbone interact. energy: 1.133 local terms energy: -135.538357 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -36.451 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -476.220379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.220379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.330433 (E_RNA) where: Base-Base interactions energy: -366.044 where: short stacking energy: -126.079 Base-Backbone interact. energy: 0.166 local terms energy: -111.453087 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -504.768408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.768408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750666 (E_RNA) where: Base-Base interactions energy: -364.319 where: short stacking energy: -136.479 Base-Backbone interact. energy: -0.721 local terms energy: -141.710764 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 1.982 (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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -411.556737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.556737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.780405 (E_RNA) where: Base-Base interactions energy: -315.055 where: short stacking energy: -107.583 Base-Backbone interact. energy: -0.357 local terms energy: -99.368340 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 3.224 (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: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -603.619791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.619791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.860650 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.000 local terms energy: -166.170663 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -597.261175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.688880 (E_RNA) where: Base-Base interactions energy: -426.741 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.000 local terms energy: -170.947261 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -565.736495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.736495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.077570 (E_RNA) where: Base-Base interactions energy: -410.459 where: short stacking energy: -157.064 Base-Backbone interact. energy: -1.912 local terms energy: -153.707074 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -556.406667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.406667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.816749 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -151.820 Base-Backbone interact. energy: 1.866 local terms energy: -147.405185 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -546.771465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.010964 (E_RNA) where: Base-Base interactions energy: -398.655 where: short stacking energy: -146.333 Base-Backbone interact. energy: -1.488 local terms energy: -147.867666 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -528.479725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.479725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033603 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -141.078 Base-Backbone interact. energy: -0.309 local terms energy: -140.121187 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -494.437180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.437180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.997066 (E_RNA) where: Base-Base interactions energy: -361.911 where: short stacking energy: -129.270 Base-Backbone interact. energy: 0.926 local terms energy: -139.012114 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.410 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: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -507.598381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.598381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134821 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -136.607 Base-Backbone interact. energy: 0.129 local terms energy: -132.977027 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -499.657761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.596998 (E_RNA) where: Base-Base interactions energy: -366.797 where: short stacking energy: -135.224 Base-Backbone interact. energy: -0.395 local terms energy: -136.405036 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -402.706591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.706591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.720982 (E_RNA) where: Base-Base interactions energy: -296.731 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.083 local terms energy: -114.906380 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 9.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -604.275016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.275016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451852 (E_RNA) where: Base-Base interactions energy: -436.667 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.006 local terms energy: -167.778691 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -570.389510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.819815 (E_RNA) where: Base-Base interactions energy: -415.548 where: short stacking energy: -148.569 Base-Backbone interact. energy: 0.115 local terms energy: -155.386975 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -584.903322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.461245 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.279 local terms energy: -161.654022 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -573.852285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.852285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.860899 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -164.398 Base-Backbone interact. energy: 0.385 local terms energy: -148.506750 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -536.531697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.816226 (E_RNA) where: Base-Base interactions energy: -393.482 where: short stacking energy: -143.252 Base-Backbone interact. energy: 0.179 local terms energy: -144.513135 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 1.285 (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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -533.172367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156307 (E_RNA) where: Base-Base interactions energy: -390.764 where: short stacking energy: -142.383 Base-Backbone interact. energy: 1.530 local terms energy: -144.921856 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 0.984 (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: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -508.838890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.838890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240690 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -135.857 Base-Backbone interact. energy: -0.191 local terms energy: -134.625245 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -509.689896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.689896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360228 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -134.207 Base-Backbone interact. energy: 4.771 local terms energy: -129.671668 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -485.907159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.907159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.560341 (E_RNA) where: Base-Base interactions energy: -361.682 where: short stacking energy: -122.544 Base-Backbone interact. energy: 1.318 local terms energy: -126.196515 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -420.447828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.447828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.926159 (E_RNA) where: Base-Base interactions energy: -315.221 where: short stacking energy: -116.552 Base-Backbone interact. energy: 2.681 local terms energy: -111.386099 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -602.924054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.924054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.100587 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -169.739383 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -578.314122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477092 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.989 local terms energy: -152.963776 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -558.591927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.591927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.937292 (E_RNA) where: Base-Base interactions energy: -411.378 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.860 local terms energy: -146.698977 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -589.606653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.619427 (E_RNA) where: Base-Base interactions energy: -434.011 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.006 local terms energy: -155.602574 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -560.166815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.166815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262387 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -153.023 Base-Backbone interact. energy: 2.100 local terms energy: -144.368751 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -545.905828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.905828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788042 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -149.031 Base-Backbone interact. energy: 1.318 local terms energy: -142.447979 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -496.745829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.745829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.117864 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -136.453 Base-Backbone interact. energy: 2.784 local terms energy: -114.255271 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -13.920 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 3.372 (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: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -495.033812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.033812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.231535 (E_RNA) where: Base-Base interactions energy: -366.104 where: short stacking energy: -129.863 Base-Backbone interact. energy: -1.508 local terms energy: -128.619293 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -481.135574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.135574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.072636 (E_RNA) where: Base-Base interactions energy: -363.286 where: short stacking energy: -135.731 Base-Backbone interact. energy: 0.846 local terms energy: -119.632616 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.937 (S_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: 440 Temperature: 1.350000 Total energy: -411.748686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.748686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.908941 (E_RNA) where: Base-Base interactions energy: -302.870 where: short stacking energy: -109.935 Base-Backbone interact. energy: 1.001 local terms energy: -117.039857 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 7.160 (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: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -605.257984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.257984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.310394 (E_RNA) where: Base-Base interactions energy: -439.655 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.001 local terms energy: -165.654073 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -52.319 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -570.276981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.276981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651854 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -160.362 Base-Backbone interact. energy: -0.638 local terms energy: -149.371436 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -43.607 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -573.028777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.518583 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -153.640 Base-Backbone interact. energy: 0.246 local terms energy: -153.213703 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -42.294 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -562.064108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.464619 (E_RNA) where: Base-Base interactions energy: -407.973 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.782 local terms energy: -155.058745 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -584.516898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.788628 (E_RNA) where: Base-Base interactions energy: -428.101 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.000 local terms energy: -156.687716 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -542.360572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.360572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.715006 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -143.980 Base-Backbone interact. energy: -1.379 local terms energy: -139.381596 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -513.786582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.786582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.956968 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -131.552 Base-Backbone interact. energy: -0.124 local terms energy: -131.086603 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -506.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.280135 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.108 local terms energy: -120.127770 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -472.656063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.656063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.520622 (E_RNA) where: Base-Base interactions energy: -360.142 where: short stacking energy: -135.984 Base-Backbone interact. energy: 1.041 local terms energy: -117.419633 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 3.865 (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: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -373.228946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.228946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.982372 (E_RNA) where: Base-Base interactions energy: -270.603 where: short stacking energy: -101.348 Base-Backbone interact. energy: 2.264 local terms energy: -113.643235 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -24.317 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: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -601.921082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.921082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986123 (E_RNA) where: Base-Base interactions energy: -434.196 where: short stacking energy: -161.407 Base-Backbone interact. energy: -0.001 local terms energy: -167.788679 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -562.963732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.963732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.100329 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -154.379 Base-Backbone interact. energy: 1.148 local terms energy: -144.720678 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -564.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.946150 (E_RNA) where: Base-Base interactions energy: -408.490 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.060 local terms energy: -156.988334 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -563.721627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.721627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066240 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.897 local terms energy: -150.711808 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -579.028385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.028385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.355983 (E_RNA) where: Base-Base interactions energy: -426.665 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.604 local terms energy: -152.087549 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -534.947647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.947647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.919512 (E_RNA) where: Base-Base interactions energy: -400.568 where: short stacking energy: -142.208 Base-Backbone interact. energy: 0.328 local terms energy: -135.679539 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -512.324340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.324340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.106492 (E_RNA) where: Base-Base interactions energy: -377.964 where: short stacking energy: -142.093 Base-Backbone interact. energy: 1.866 local terms energy: -138.008465 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -483.832979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.832979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.395972 (E_RNA) where: Base-Base interactions energy: -354.449 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.160 local terms energy: -131.787105 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 2.563 (S_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: 442 Temperature: 1.300000 Total energy: -490.902129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.169957 (E_RNA) where: Base-Base interactions energy: -360.421 where: short stacking energy: -126.039 Base-Backbone interact. energy: 0.932 local terms energy: -133.681571 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 2.268 (S_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: 442 Temperature: 1.350000 Total energy: -423.533953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.533953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.890968 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -110.005 Base-Backbone interact. energy: -0.588 local terms energy: -122.260578 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -604.646643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.646643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711087 (E_RNA) where: Base-Base interactions energy: -445.023 where: short stacking energy: -169.987 Base-Backbone interact. energy: -0.002 local terms energy: -159.686354 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -568.043907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553713 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -156.623 Base-Backbone interact. energy: 0.471 local terms energy: -146.356982 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -562.719330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.314767 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -151.945 Base-Backbone interact. energy: -1.319 local terms energy: -146.862100 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -582.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.503982 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -157.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.771020 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -549.916801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.916801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.346320 (E_RNA) where: Base-Base interactions energy: -406.269 where: short stacking energy: -149.562 Base-Backbone interact. energy: -0.882 local terms energy: -143.195787 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -512.525424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.525424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.164585 (E_RNA) where: Base-Base interactions energy: -384.960 where: short stacking energy: -134.264 Base-Backbone interact. energy: -0.974 local terms energy: -127.230712 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -515.055460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105722 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -143.209 Base-Backbone interact. energy: 1.397 local terms energy: -134.998748 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -506.293390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.293390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.652822 (E_RNA) where: Base-Base interactions energy: -381.857 where: short stacking energy: -132.857 Base-Backbone interact. energy: 1.847 local terms energy: -126.642864 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -483.929792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.929792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.780412 (E_RNA) where: Base-Base interactions energy: -361.683 where: short stacking energy: -130.247 Base-Backbone interact. energy: 1.279 local terms energy: -127.376288 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -391.920604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.920604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.464375 (E_RNA) where: Base-Base interactions energy: -287.305 where: short stacking energy: -105.471 Base-Backbone interact. energy: -0.374 local terms energy: -113.785335 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -23.415 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) out arg RESULTS//1/H191-df154c4a_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -577.021877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.021877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342283 (E_RNA) where: Base-Base interactions energy: -427.593 where: short stacking energy: -160.773 Base-Backbone interact. energy: 0.117 local terms energy: -149.866402 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -593.300041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.300041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.608830 (E_RNA) where: Base-Base interactions energy: -428.685 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.003 local terms energy: -164.920287 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -587.511141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.511141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.799767 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.083 local terms energy: -156.967677 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -548.253357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.253357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871107 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -149.283 Base-Backbone interact. energy: 0.458 local terms energy: -144.028932 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -527.130971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.130971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.766346 (E_RNA) where: Base-Base interactions energy: -388.567 where: short stacking energy: -137.746 Base-Backbone interact. energy: 0.421 local terms energy: -139.620211 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -532.315978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.315978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795056 (E_RNA) where: Base-Base interactions energy: -387.056 where: short stacking energy: -143.127 Base-Backbone interact. energy: -1.178 local terms energy: -144.561019 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -519.407008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.407008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.756984 (E_RNA) where: Base-Base interactions energy: -381.600 where: short stacking energy: -136.260 Base-Backbone interact. energy: 4.034 local terms energy: -143.190491 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -512.326174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.326174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.786977 (E_RNA) where: Base-Base interactions energy: -390.809 where: short stacking energy: -144.898 Base-Backbone interact. energy: 1.899 local terms energy: -124.876202 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -43.496 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -466.640365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.077542 (E_RNA) where: Base-Base interactions energy: -337.742 where: short stacking energy: -132.076 Base-Backbone interact. energy: 0.765 local terms energy: -135.100537 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 5.437 (S_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: -390.907991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.907991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.493900 (E_RNA) where: Base-Base interactions energy: -288.697 where: short stacking energy: -92.590 Base-Backbone interact. energy: -0.173 local terms energy: -108.623319 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -574.270223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.446635 (E_RNA) where: Base-Base interactions energy: -424.546 where: short stacking energy: -158.484 Base-Backbone interact. energy: -1.030 local terms energy: -150.149274 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -36.135 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.113131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.319414 (E_RNA) where: Base-Base interactions energy: -430.296 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -163.022652 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -582.029607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.029607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247168 (E_RNA) where: Base-Base interactions energy: -422.741 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.001 local terms energy: -159.505480 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -536.665169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.665169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.738836 (E_RNA) where: Base-Base interactions energy: -403.029 where: short stacking energy: -152.196 Base-Backbone interact. energy: -0.995 local terms energy: -133.714053 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -528.259791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.259791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.860129 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -146.242 Base-Backbone interact. energy: -0.312 local terms energy: -138.558504 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -41.186 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -525.889128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362083 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -143.440 Base-Backbone interact. energy: -1.453 local terms energy: -148.281889 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 1.473 (S_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: 445 Temperature: 1.200000 Total energy: -526.086684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.086684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.003829 (E_RNA) where: Base-Base interactions energy: -388.010 where: short stacking energy: -143.694 Base-Backbone interact. energy: -1.224 local terms energy: -137.769471 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -508.842817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.842817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.642284 (E_RNA) where: Base-Base interactions energy: -389.770 where: short stacking energy: -141.251 Base-Backbone interact. energy: -1.618 local terms energy: -123.774125 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -487.780097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.780097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.780545 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -133.460 Base-Backbone interact. energy: -0.324 local terms energy: -131.580818 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -339.263109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.263109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.972560 (E_RNA) where: Base-Base interactions energy: -250.979 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.585 local terms energy: -94.408052 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -14.888 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)