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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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/H176-9062a810/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H176-9062a810/inputs/seq.fa: 2 curr_seq: _AGCCCCUAACAAGAAAGCCUG_ curr_seq: _CAGGCUUUCUUGUUAGGGGCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGCCCCUAACAAGAAAGCCUG chainId: B, chainSeq: CAGGCUUUCUUGUUAGGGGCU 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: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512496 (E_RNA) where: Base-Base interactions energy: -3.056 where: short stacking energy: -3.056 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: 754.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -326.324354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.324354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073676 (E_RNA) where: Base-Base interactions energy: -237.251 where: short stacking energy: -84.442 Base-Backbone interact. energy: 0.077 local terms energy: -103.799580 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -16.057 Dist. restrs. and SS energy: 12.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -335.536552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.536552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.947718 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -83.270 Base-Backbone interact. energy: -0.143 local terms energy: -119.870417 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 8.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -402.970125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.970125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.707097 (E_RNA) where: Base-Base interactions energy: -300.759 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.021 local terms energy: -113.484148 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -328.823929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.823929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.046923 (E_RNA) where: Base-Base interactions energy: -233.870 where: short stacking energy: -82.604 Base-Backbone interact. energy: -0.751 local terms energy: -107.740356 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -17.309 Dist. restrs. and SS energy: 11.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -327.131111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.131111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.716243 (E_RNA) where: Base-Base interactions energy: -252.475 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.133 local terms energy: -85.108372 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 10.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -373.751776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.327392 (E_RNA) where: Base-Base interactions energy: -290.698 where: short stacking energy: -91.659 Base-Backbone interact. energy: -0.149 local terms energy: -90.479870 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: 2.225 tors. eta vs tors. theta energy: -22.191 Dist. restrs. and SS energy: 7.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -365.797809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.797809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.507139 (E_RNA) where: Base-Base interactions energy: -270.697 where: short stacking energy: -89.702 Base-Backbone interact. energy: -0.007 local terms energy: -108.475464 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -23.190 Dist. restrs. and SS energy: 12.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -373.329457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.329457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.363425 (E_RNA) where: Base-Base interactions energy: -291.320 where: short stacking energy: -93.848 Base-Backbone interact. energy: 0.273 local terms energy: -93.339897 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -21.364 Dist. restrs. and SS energy: 11.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -245.839426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.839426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.274534 (E_RNA) where: Base-Base interactions energy: -167.126 where: short stacking energy: -65.767 Base-Backbone interact. energy: -0.795 local terms energy: -99.353040 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 21.435 (S_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: -237.805751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.805751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.951536 (E_RNA) where: Base-Base interactions energy: -185.347 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.259 local terms energy: -81.683302 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -5.775 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 29.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -363.163218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.163218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.252624 (E_RNA) where: Base-Base interactions energy: -251.164 where: short stacking energy: -78.086 Base-Backbone interact. energy: 0.657 local terms energy: -120.948340 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -449.675140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.675140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.123386 (E_RNA) where: Base-Base interactions energy: -338.219 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.070 local terms energy: -115.696822 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -34.010 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -357.229713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.229713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.438530 (E_RNA) where: Base-Base interactions energy: -257.728 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.054 local terms energy: -109.730444 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -21.961 Dist. restrs. and SS energy: 10.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -388.617156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.617156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.387240 (E_RNA) where: Base-Base interactions energy: -287.485 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.204 local terms energy: -112.196539 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -366.394803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.394803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.912667 (E_RNA) where: Base-Base interactions energy: -260.100 where: short stacking energy: -90.087 Base-Backbone interact. energy: -0.652 local terms energy: -115.160668 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 9.518 (S_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: -421.125771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.125771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.142734 (E_RNA) where: Base-Base interactions energy: -315.022 where: short stacking energy: -101.754 Base-Backbone interact. energy: 0.185 local terms energy: -114.305944 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 8.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -450.293083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.293083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.113732 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -123.566 Base-Backbone interact. energy: -0.210 local terms energy: -114.088858 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -382.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.807668 (E_RNA) where: Base-Base interactions energy: -302.429 where: short stacking energy: -96.810 Base-Backbone interact. energy: -0.368 local terms energy: -90.010077 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 10.634 (S_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: 3 Temperature: 1.300000 Total energy: -366.258675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.258675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.042709 (E_RNA) where: Base-Base interactions energy: -274.196 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.848 local terms energy: -96.999081 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 5.784 (S_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: -398.117305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.117305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.797753 (E_RNA) where: Base-Base interactions energy: -302.447 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.760 local terms energy: -106.590824 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 11.680 (S_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: -469.427379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.322457 (E_RNA) where: Base-Base interactions energy: -353.796 where: short stacking energy: -104.224 Base-Backbone interact. energy: 0.139 local terms energy: -120.037631 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -399.500914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.500914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.765400 (E_RNA) where: Base-Base interactions energy: -286.879 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.321 local terms energy: -119.088662 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -400.799215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.799215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.512286 (E_RNA) where: Base-Base interactions energy: -301.089 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.189 local terms energy: -110.421650 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 9.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -336.303278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.303278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.573340 (E_RNA) where: Base-Base interactions energy: -250.539 where: short stacking energy: -78.292 Base-Backbone interact. energy: -0.094 local terms energy: -98.390479 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -24.033 Dist. restrs. and SS energy: 11.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -423.766060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.766060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.478226 (E_RNA) where: Base-Base interactions energy: -306.797 where: short stacking energy: -107.278 Base-Backbone interact. energy: -0.124 local terms energy: -125.282586 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -392.044642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.679155 (E_RNA) where: Base-Base interactions energy: -297.006 where: short stacking energy: -113.280 Base-Backbone interact. energy: -0.789 local terms energy: -105.884569 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 11.635 (S_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: 4 Temperature: 1.200000 Total energy: -406.786334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.786334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.626014 (E_RNA) where: Base-Base interactions energy: -303.865 where: short stacking energy: -112.524 Base-Backbone interact. energy: 0.015 local terms energy: -110.603394 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -385.675793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.675793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.565203 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.386 local terms energy: -97.838625 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 10.889 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -434.945871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.945871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.617414 (E_RNA) where: Base-Base interactions energy: -311.635 where: short stacking energy: -121.837 Base-Backbone interact. energy: -0.116 local terms energy: -132.866860 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -34.853 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -372.107956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.107956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.142550 (E_RNA) where: Base-Base interactions energy: -281.079 where: short stacking energy: -104.250 Base-Backbone interact. energy: -0.164 local terms energy: -100.899775 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -466.886074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.886074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.920272 (E_RNA) where: Base-Base interactions energy: -354.061 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.293 local terms energy: -115.566585 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -445.600230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.600230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.791288 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -119.225 Base-Backbone interact. energy: -0.132 local terms energy: -104.647445 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -13.771 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 6.191 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -406.802106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.802106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.271339 (E_RNA) where: Base-Base interactions energy: -316.541 where: short stacking energy: -104.699 Base-Backbone interact. energy: -0.060 local terms energy: -96.098687 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -438.416142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.416142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.665862 (E_RNA) where: Base-Base interactions energy: -320.120 where: short stacking energy: -109.049 Base-Backbone interact. energy: 0.196 local terms energy: -130.453068 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -28.380 Dist. restrs. and SS energy: 10.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -389.988738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.988738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.522177 (E_RNA) where: Base-Base interactions energy: -289.321 where: short stacking energy: -109.685 Base-Backbone interact. energy: 0.028 local terms energy: -114.416945 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -28.599 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -440.194568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.194568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572586 (E_RNA) where: Base-Base interactions energy: -330.371 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.603 local terms energy: -116.598072 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -29.457 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -373.215534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.215534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.360330 (E_RNA) where: Base-Base interactions energy: -271.424 where: short stacking energy: -108.858 Base-Backbone interact. energy: 1.466 local terms energy: -115.402599 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 12.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -461.551127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.551127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.239663 (E_RNA) where: Base-Base interactions energy: -323.648 where: short stacking energy: -103.776 Base-Backbone interact. energy: -0.064 local terms energy: -140.527511 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 2.689 (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: 5 Temperature: 1.300000 Total energy: -383.974841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.974841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.119375 (E_RNA) where: Base-Base interactions energy: -288.857 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.602 local terms energy: -102.660171 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -34.803 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -406.445306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.445306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.522527 (E_RNA) where: Base-Base interactions energy: -313.003 where: short stacking energy: -102.430 Base-Backbone interact. energy: -1.671 local terms energy: -100.848768 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 9.077 (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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -477.956019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.956019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.410543 (E_RNA) where: Base-Base interactions energy: -355.061 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.179 local terms energy: -127.170603 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -471.143102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.143102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.265330 (E_RNA) where: Base-Base interactions energy: -346.905 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.016 local terms energy: -127.344606 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 3.122 (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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -454.425022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.425022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.796585 (E_RNA) where: Base-Base interactions energy: -342.396 where: short stacking energy: -133.861 Base-Backbone interact. energy: -0.867 local terms energy: -122.825906 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 11.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -429.523574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.523574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.724676 (E_RNA) where: Base-Base interactions energy: -327.754 where: short stacking energy: -102.240 Base-Backbone interact. energy: 0.014 local terms energy: -112.098602 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 10.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -428.006991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.006991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.573766 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -117.212 Base-Backbone interact. energy: -0.124 local terms energy: -113.889032 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -431.312699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.312699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.484818 (E_RNA) where: Base-Base interactions energy: -335.899 where: short stacking energy: -115.006 Base-Backbone interact. energy: -0.152 local terms energy: -99.433728 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -462.566431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.474872 (E_RNA) where: Base-Base interactions energy: -355.046 where: short stacking energy: -127.121 Base-Backbone interact. energy: -0.145 local terms energy: -110.284049 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -369.906665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.906665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.988328 (E_RNA) where: Base-Base interactions energy: -267.220 where: short stacking energy: -112.319 Base-Backbone interact. energy: 2.984 local terms energy: -120.753163 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 15.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -430.659333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.659333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.403101 (E_RNA) where: Base-Base interactions energy: -330.935 where: short stacking energy: -105.722 Base-Backbone interact. energy: -0.229 local terms energy: -102.239458 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 2.744 (S_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: 6 Temperature: 1.350000 Total energy: -379.101588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.101588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563653 (E_RNA) where: Base-Base interactions energy: -285.831 where: short stacking energy: -105.345 Base-Backbone interact. energy: -0.249 local terms energy: -101.484458 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -21.336 Dist. restrs. and SS energy: 8.462 (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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -499.841285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.841285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.127733 (E_RNA) where: Base-Base interactions energy: -367.554 where: short stacking energy: -129.567 Base-Backbone interact. energy: -0.235 local terms energy: -138.157382 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -27.682 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -475.868569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.868569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.760852 (E_RNA) where: Base-Base interactions energy: -360.762 where: short stacking energy: -124.442 Base-Backbone interact. energy: -0.332 local terms energy: -121.666837 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 6.892 (S_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: 7 Temperature: 1.000000 Total energy: -453.943821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.943821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.627388 (E_RNA) where: Base-Base interactions energy: -346.335 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.065 local terms energy: -111.226717 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -27.035 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -447.525487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.525487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.894125 (E_RNA) where: Base-Base interactions energy: -325.154 where: short stacking energy: -114.468 Base-Backbone interact. energy: 1.175 local terms energy: -132.914807 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 9.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -480.359287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.359287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.756463 (E_RNA) where: Base-Base interactions energy: -356.869 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.166 local terms energy: -125.721795 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -485.386451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.386451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.424443 (E_RNA) where: Base-Base interactions energy: -354.610 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.052 local terms energy: -137.762107 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -39.624 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -430.687859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.687859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.347955 (E_RNA) where: Base-Base interactions energy: -317.053 where: short stacking energy: -115.234 Base-Backbone interact. energy: 0.700 local terms energy: -126.995592 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -29.244 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -430.458982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.458982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154361 (E_RNA) where: Base-Base interactions energy: -320.998 where: short stacking energy: -118.644 Base-Backbone interact. energy: 0.192 local terms energy: -115.477945 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 5.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -352.580738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.580738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.476909 (E_RNA) where: Base-Base interactions energy: -275.125 where: short stacking energy: -100.075 Base-Backbone interact. energy: -0.029 local terms energy: -90.322586 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: 3.170 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 12.896 (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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -411.153157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.153157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.146565 (E_RNA) where: Base-Base interactions energy: -308.554 where: short stacking energy: -97.982 Base-Backbone interact. energy: 0.493 local terms energy: -109.085632 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -504.248811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.434642 (E_RNA) where: Base-Base interactions energy: -372.626 where: short stacking energy: -134.873 Base-Backbone interact. energy: -0.953 local terms energy: -136.855523 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -490.827885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.827885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573262 (E_RNA) where: Base-Base interactions energy: -372.096 where: short stacking energy: -125.688 Base-Backbone interact. energy: 0.337 local terms energy: -122.814252 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.159 Dist. restrs. and SS energy: 3.745 (S_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: 8 Temperature: 1.000000 Total energy: -462.554617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.554617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.203508 (E_RNA) where: Base-Base interactions energy: -341.557 where: short stacking energy: -126.783 Base-Backbone interact. energy: -0.378 local terms energy: -127.268724 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -452.470192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.470192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.241387 (E_RNA) where: Base-Base interactions energy: -329.128 where: short stacking energy: -111.798 Base-Backbone interact. energy: -0.416 local terms energy: -126.697759 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 3.771 (S_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: 8 Temperature: 1.100000 Total energy: -546.466418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.466418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.260796 (E_RNA) where: Base-Base interactions energy: -401.780 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.506 local terms energy: -144.975121 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -39.501 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -472.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.823525 (E_RNA) where: Base-Base interactions energy: -364.733 where: short stacking energy: -124.169 Base-Backbone interact. energy: -0.036 local terms energy: -110.054467 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -24.814 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: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -439.726070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.726070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.598860 (E_RNA) where: Base-Base interactions energy: -323.272 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.830 local terms energy: -122.496635 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 6.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -432.624828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.624828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.375516 (E_RNA) where: Base-Base interactions energy: -324.298 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.048 local terms energy: -112.374176 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -418.804816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.804816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257473 (E_RNA) where: Base-Base interactions energy: -325.770 where: short stacking energy: -119.255 Base-Backbone interact. energy: 3.507 local terms energy: -103.994682 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -321.258762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.258762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.753739 (E_RNA) where: Base-Base interactions energy: -248.168 where: short stacking energy: -97.503 Base-Backbone interact. energy: -0.224 local terms energy: -99.361179 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -22.511 Dist. restrs. and SS energy: 26.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -507.526724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.526724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.534876 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -132.822 Base-Backbone interact. energy: 0.545 local terms energy: -133.686246 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -34.848 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -481.909021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936914 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.443 local terms energy: -129.589728 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -27.818 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -508.622438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.622438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.815566 (E_RNA) where: Base-Base interactions energy: -374.594 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.137 local terms energy: -135.084246 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -552.095118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442214 (E_RNA) where: Base-Base interactions energy: -417.734 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.531 local terms energy: -134.177228 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -461.704735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.704735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.431266 (E_RNA) where: Base-Base interactions energy: -351.182 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.336 local terms energy: -113.913586 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -26.807 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: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -468.749865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.749865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.947769 (E_RNA) where: Base-Base interactions energy: -358.924 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.028 local terms energy: -112.511761 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -446.003145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.003145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.645543 (E_RNA) where: Base-Base interactions energy: -343.296 where: short stacking energy: -117.829 Base-Backbone interact. energy: 2.243 local terms energy: -110.857141 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -432.896738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.896738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.312257 (E_RNA) where: Base-Base interactions energy: -327.616 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.019 local terms energy: -108.889987 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -441.699937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.699937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.681940 (E_RNA) where: Base-Base interactions energy: -340.628 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.424 local terms energy: -106.629428 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -299.059002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.059002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.775734 (E_RNA) where: Base-Base interactions energy: -222.064 where: short stacking energy: -83.492 Base-Backbone interact. energy: 0.622 local terms energy: -92.534491 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 13.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -487.586239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.586239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.848759 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.240 local terms energy: -128.354755 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 9.263 (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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -497.840780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.840780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816370 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -126.368 Base-Backbone interact. energy: 0.402 local terms energy: -126.753205 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -553.289234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.484927 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -152.573 Base-Backbone interact. energy: 1.525 local terms energy: -143.741463 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -42.807 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: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -499.215774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.215774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.951581 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -128.615 Base-Backbone interact. energy: -0.119 local terms energy: -130.635102 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -491.202655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.973969 (E_RNA) where: Base-Base interactions energy: -369.009 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.227 local terms energy: -122.737417 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -28.509 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -459.878711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.878711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.013999 (E_RNA) where: Base-Base interactions energy: -353.966 where: short stacking energy: -130.603 Base-Backbone interact. energy: 0.591 local terms energy: -114.639411 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -27.794 Dist. restrs. and SS energy: 8.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -452.694409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.694409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.981543 (E_RNA) where: Base-Base interactions energy: -345.674 where: short stacking energy: -134.982 Base-Backbone interact. energy: 0.939 local terms energy: -122.246194 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 14.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -462.652122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.652122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.816845 (E_RNA) where: Base-Base interactions energy: -354.463 where: short stacking energy: -128.331 Base-Backbone interact. energy: 0.002 local terms energy: -110.355912 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 2.165 (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: 10 Temperature: 1.300000 Total energy: -427.641130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.641130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.522148 (E_RNA) where: Base-Base interactions energy: -324.599 where: short stacking energy: -114.167 Base-Backbone interact. energy: -1.004 local terms energy: -107.918631 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -29.732 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -395.979354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.979354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.856060 (E_RNA) where: Base-Base interactions energy: -294.267 where: short stacking energy: -108.690 Base-Backbone interact. energy: -2.236 local terms energy: -109.353008 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 9.877 (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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -484.013888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.322277 (E_RNA) where: Base-Base interactions energy: -355.434 where: short stacking energy: -127.005 Base-Backbone interact. energy: 0.144 local terms energy: -135.032310 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 6.308 (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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -559.678010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.678010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407882 (E_RNA) where: Base-Base interactions energy: -413.049 where: short stacking energy: -150.411 Base-Backbone interact. energy: 2.509 local terms energy: -149.867430 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -41.445 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: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -493.908413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.908413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.276773 (E_RNA) where: Base-Base interactions energy: -383.781 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.639 local terms energy: -114.831628 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -505.449963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.449963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.817732 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -137.753 Base-Backbone interact. energy: -0.014 local terms energy: -127.923409 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 3.368 (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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -470.415943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.415943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.560250 (E_RNA) where: Base-Base interactions energy: -347.841 where: short stacking energy: -115.361 Base-Backbone interact. energy: -0.924 local terms energy: -124.795835 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -463.939271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.939271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.741032 (E_RNA) where: Base-Base interactions energy: -348.288 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.130 local terms energy: -121.323823 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -25.850 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -454.723539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.723539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.878012 (E_RNA) where: Base-Base interactions energy: -342.678 where: short stacking energy: -128.455 Base-Backbone interact. energy: -1.168 local terms energy: -120.209461 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -31.605 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -459.487197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.487197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.286164 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.212 local terms energy: -107.083878 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 5.799 (S_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: 11 Temperature: 1.300000 Total energy: -439.126180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.126180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.642374 (E_RNA) where: Base-Base interactions energy: -334.414 where: short stacking energy: -120.405 Base-Backbone interact. energy: -1.735 local terms energy: -108.493753 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -402.263303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.263303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.875466 (E_RNA) where: Base-Base interactions energy: -304.174 where: short stacking energy: -113.724 Base-Backbone interact. energy: -0.378 local terms energy: -104.323642 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -601.192799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.192799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.373221 (E_RNA) where: Base-Base interactions energy: -447.145 where: short stacking energy: -170.231 Base-Backbone interact. energy: -0.000 local terms energy: -154.227866 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -43.702 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: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -487.436021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.436021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.677004 (E_RNA) where: Base-Base interactions energy: -369.824 where: short stacking energy: -119.404 Base-Backbone interact. energy: -0.077 local terms energy: -119.776272 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -523.357720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365627 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -132.977 Base-Backbone interact. energy: 0.633 local terms energy: -126.825419 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 1.008 (S_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: 12 Temperature: 1.050000 Total energy: -497.177358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.177358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.034125 (E_RNA) where: Base-Base interactions energy: -380.461 where: short stacking energy: -130.218 Base-Backbone interact. energy: 0.204 local terms energy: -119.382038 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -476.577360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381661 (E_RNA) where: Base-Base interactions energy: -354.094 where: short stacking energy: -123.737 Base-Backbone interact. energy: 2.926 local terms energy: -130.214392 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -29.147 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: 6, replica: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -458.551123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.551123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.479719 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.106 local terms energy: -119.651110 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -29.719 Dist. restrs. and SS energy: 3.929 (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: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -476.547089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.547089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.110092 (E_RNA) where: Base-Base interactions energy: -350.038 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.322 local terms energy: -128.750267 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -29.246 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -459.418576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.418576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.295238 (E_RNA) where: Base-Base interactions energy: -351.491 where: short stacking energy: -131.822 Base-Backbone interact. energy: -0.137 local terms energy: -117.729265 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -37.134 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -443.634427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.634427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.243135 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.461 local terms energy: -116.389682 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -412.489445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.489445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.542941 (E_RNA) where: Base-Base interactions energy: -307.136 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.342 local terms energy: -118.065245 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -606.435487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.435487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780033 (E_RNA) where: Base-Base interactions energy: -440.190 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.240 local terms energy: -166.349593 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.384 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -536.320940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.320940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.157809 (E_RNA) where: Base-Base interactions energy: -403.729 where: short stacking energy: -143.286 Base-Backbone interact. energy: -0.240 local terms energy: -133.189526 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -34.562 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -482.552921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.552921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909559 (E_RNA) where: Base-Base interactions energy: -357.480 where: short stacking energy: -116.913 Base-Backbone interact. energy: 1.425 local terms energy: -134.854283 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -28.529 Dist. restrs. and SS energy: 8.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -487.036952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.036952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039559 (E_RNA) where: Base-Base interactions energy: -367.091 where: short stacking energy: -127.277 Base-Backbone interact. energy: 0.697 local terms energy: -123.645221 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -490.215139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.215139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.753689 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -134.701 Base-Backbone interact. energy: -0.173 local terms energy: -124.438073 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.174 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: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -480.130509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.130509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.520393 (E_RNA) where: Base-Base interactions energy: -353.615 where: short stacking energy: -122.327 Base-Backbone interact. energy: 2.317 local terms energy: -133.253736 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 4.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -458.938931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.938931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.098877 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -118.961 Base-Backbone interact. energy: -0.022 local terms energy: -121.360427 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -28.706 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: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -469.657261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.657261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.200816 (E_RNA) where: Base-Base interactions energy: -345.062 where: short stacking energy: -126.042 Base-Backbone interact. energy: -0.131 local terms energy: -129.008705 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -32.046 Dist. restrs. and SS energy: 4.544 (S_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: 13 Temperature: 1.300000 Total energy: -447.627886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.627886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.141286 (E_RNA) where: Base-Base interactions energy: -334.200 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.693 local terms energy: -118.247646 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 5.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -405.972511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.972511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.751378 (E_RNA) where: Base-Base interactions energy: -306.707 where: short stacking energy: -108.871 Base-Backbone interact. energy: 0.823 local terms energy: -105.867362 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -608.485149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.485149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802128 (E_RNA) where: Base-Base interactions energy: -443.208 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -165.593111 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -34.024 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -532.590247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.590247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.614168 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -138.012 Base-Backbone interact. energy: -0.003 local terms energy: -136.690152 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -504.973591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.973591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.700410 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -127.407 Base-Backbone interact. energy: -0.122 local terms energy: -129.546903 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -30.722 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: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -477.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509156 (E_RNA) where: Base-Base interactions energy: -355.553 where: short stacking energy: -128.315 Base-Backbone interact. energy: 1.160 local terms energy: -133.116423 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 9.730 (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: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -499.151441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.151441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.179519 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.780 local terms energy: -125.912348 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -29.930 Dist. restrs. and SS energy: 2.028 (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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -482.844028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.844028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.917748 (E_RNA) where: Base-Base interactions energy: -371.320 where: short stacking energy: -131.426 Base-Backbone interact. energy: -0.735 local terms energy: -113.862470 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -499.180068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.180068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.284728 (E_RNA) where: Base-Base interactions energy: -370.487 where: short stacking energy: -139.979 Base-Backbone interact. energy: -0.599 local terms energy: -134.199195 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.624 Dist. restrs. and SS energy: 6.105 (S_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: 14 Temperature: 1.250000 Total energy: -460.487953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.487953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.601786 (E_RNA) where: Base-Base interactions energy: -339.759 where: short stacking energy: -117.987 Base-Backbone interact. energy: 0.258 local terms energy: -125.100926 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 4.114 (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: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -424.674457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.674457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.875429 (E_RNA) where: Base-Base interactions energy: -314.108 where: short stacking energy: -109.142 Base-Backbone interact. energy: 1.396 local terms energy: -119.162977 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -485.872598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.872598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.433841 (E_RNA) where: Base-Base interactions energy: -374.628 where: short stacking energy: -130.384 Base-Backbone interact. energy: -1.280 local terms energy: -112.917234 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -600.225019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.409527 (E_RNA) where: Base-Base interactions energy: -438.159 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.048 local terms energy: -162.202459 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -521.422028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.422028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.240972 (E_RNA) where: Base-Base interactions energy: -383.281 where: short stacking energy: -132.186 Base-Backbone interact. energy: -0.159 local terms energy: -138.801155 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -31.080 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -533.418266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.418266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.696480 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -144.182 Base-Backbone interact. energy: -0.063 local terms energy: -130.480818 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -33.906 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: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -490.858318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.204011 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -129.092 Base-Backbone interact. energy: 1.787 local terms energy: -126.159416 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -471.422079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.422079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.695024 (E_RNA) where: Base-Base interactions energy: -345.914 where: short stacking energy: -118.938 Base-Backbone interact. energy: 0.097 local terms energy: -129.877843 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -31.354 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -500.640155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.640155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.744594 (E_RNA) where: Base-Base interactions energy: -365.906 where: short stacking energy: -132.915 Base-Backbone interact. energy: -1.293 local terms energy: -138.545301 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -478.727754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.727754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.562498 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -133.322 Base-Backbone interact. energy: 2.203 local terms energy: -128.077088 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -34.850 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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -429.683639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.683639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.419434 (E_RNA) where: Base-Base interactions energy: -331.936 where: short stacking energy: -115.668 Base-Backbone interact. energy: -0.145 local terms energy: -103.338935 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -464.312967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.312967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.059354 (E_RNA) where: Base-Base interactions energy: -360.757 where: short stacking energy: -132.481 Base-Backbone interact. energy: 2.071 local terms energy: -113.373031 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -487.185727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.185727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458273 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.663 local terms energy: -109.799735 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -601.732251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.732251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867052 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -169.452 Base-Backbone interact. energy: -0.000 local terms energy: -157.392111 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -532.381705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.381705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937298 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -138.624 Base-Backbone interact. energy: 0.564 local terms energy: -144.926784 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -528.658180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.658180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.226046 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -133.365 Base-Backbone interact. energy: 0.046 local terms energy: -133.554346 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -35.940 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: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -499.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.315154 (E_RNA) where: Base-Base interactions energy: -369.416 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.012 local terms energy: -134.886982 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -501.935524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.556979 (E_RNA) where: Base-Base interactions energy: -367.361 where: short stacking energy: -134.744 Base-Backbone interact. energy: -1.694 local terms energy: -138.502437 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -466.260531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.260531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.824181 (E_RNA) where: Base-Base interactions energy: -360.362 where: short stacking energy: -121.162 Base-Backbone interact. energy: 0.256 local terms energy: -109.718605 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 3.564 (S_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: 16 Temperature: 1.200000 Total energy: -481.233851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.307199 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -126.887 Base-Backbone interact. energy: 3.491 local terms energy: -121.926208 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -414.640631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.640631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.461625 (E_RNA) where: Base-Base interactions energy: -314.527 where: short stacking energy: -104.479 Base-Backbone interact. energy: 0.920 local terms energy: -112.854390 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 11.821 (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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -456.384739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.384739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.297796 (E_RNA) where: Base-Base interactions energy: -324.383 where: short stacking energy: -115.749 Base-Backbone interact. energy: 1.059 local terms energy: -136.974054 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -30.865 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -483.080183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.080183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.162464 (E_RNA) where: Base-Base interactions energy: -366.145 where: short stacking energy: -140.763 Base-Backbone interact. energy: -0.450 local terms energy: -121.568087 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -592.230158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529444 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -160.263 Base-Backbone interact. energy: -0.000 local terms energy: -162.343707 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.366 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -527.688768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.688768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.114090 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -134.632 Base-Backbone interact. energy: 3.112 local terms energy: -137.666867 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -534.750476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.750476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.873521 (E_RNA) where: Base-Base interactions energy: -395.011 where: short stacking energy: -142.731 Base-Backbone interact. energy: 0.508 local terms energy: -141.370517 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -512.122236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.122236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.994310 (E_RNA) where: Base-Base interactions energy: -380.794 where: short stacking energy: -139.333 Base-Backbone interact. energy: -0.595 local terms energy: -135.605467 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -491.277250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.761152 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -123.744 Base-Backbone interact. energy: -0.372 local terms energy: -132.860779 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -468.233395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.233395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.053350 (E_RNA) where: Base-Base interactions energy: -359.192 where: short stacking energy: -123.647 Base-Backbone interact. energy: 1.516 local terms energy: -114.377439 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 3.820 (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: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -476.692566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.692566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302675 (E_RNA) where: Base-Base interactions energy: -372.642 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.182 local terms energy: -111.479127 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -31.139 Dist. restrs. and SS energy: 7.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -453.656539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.656539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.515442 (E_RNA) where: Base-Base interactions energy: -341.604 where: short stacking energy: -123.635 Base-Backbone interact. energy: 1.933 local terms energy: -117.844519 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -32.083 Dist. restrs. and SS energy: 3.859 (S_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: -410.984163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.984163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.284006 (E_RNA) where: Base-Base interactions energy: -318.733 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.367 local terms energy: -97.184530 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -28.380 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -487.077822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.077822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.857603 (E_RNA) where: Base-Base interactions energy: -385.990 where: short stacking energy: -141.019 Base-Backbone interact. energy: -0.566 local terms energy: -102.301051 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -40.655 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: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -601.730416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.921555 (E_RNA) where: Base-Base interactions energy: -440.744 where: short stacking energy: -166.420 Base-Backbone interact. energy: -0.003 local terms energy: -161.175479 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -47.671 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: 18 Temperature: 0.950000 Total energy: -545.856200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.856200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233956 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.049 local terms energy: -145.795729 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 3.378 (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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -546.368760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.368760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.982536 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -140.768 Base-Backbone interact. energy: -0.005 local terms energy: -142.083640 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -33.047 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -535.763684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.763684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.158231 (E_RNA) where: Base-Base interactions energy: -394.736 where: short stacking energy: -147.434 Base-Backbone interact. energy: -1.013 local terms energy: -148.409345 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -41.211 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -494.514690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.514690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.244158 (E_RNA) where: Base-Base interactions energy: -367.617 where: short stacking energy: -139.354 Base-Backbone interact. energy: 1.463 local terms energy: -132.089837 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 3.729 (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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -453.496986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.496986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.136827 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -123.683 Base-Backbone interact. energy: 0.505 local terms energy: -118.688942 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 4.640 (S_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: 18 Temperature: 1.200000 Total energy: -466.960382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.960382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.257725 (E_RNA) where: Base-Base interactions energy: -341.673 where: short stacking energy: -124.792 Base-Backbone interact. energy: -0.531 local terms energy: -128.054091 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -34.390 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: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -461.367759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.367759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.535286 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.307 local terms energy: -124.346461 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -31.874 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -520.648706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.648706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.270272 (E_RNA) where: Base-Base interactions energy: -380.647 where: short stacking energy: -137.905 Base-Backbone interact. energy: -1.030 local terms energy: -141.592497 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.712 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: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -406.625570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.625570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.735532 (E_RNA) where: Base-Base interactions energy: -317.347 where: short stacking energy: -100.225 Base-Backbone interact. energy: 1.487 local terms energy: -96.875058 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -601.430762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.430762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.817492 (E_RNA) where: Base-Base interactions energy: -441.884 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.001 local terms energy: -159.932161 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -557.594657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.895830 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -145.009 Base-Backbone interact. energy: -0.272 local terms energy: -150.729519 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -37.814 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -530.617998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.617998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453942 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -136.864 Base-Backbone interact. energy: 1.099 local terms energy: -142.899592 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -36.117 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: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -524.289835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.289835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351743 (E_RNA) where: Base-Base interactions energy: -383.666 where: short stacking energy: -145.009 Base-Backbone interact. energy: -2.092 local terms energy: -144.593463 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -38.958 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -502.886045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.886045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.704647 (E_RNA) where: Base-Base interactions energy: -367.694 where: short stacking energy: -130.048 Base-Backbone interact. energy: 0.187 local terms energy: -137.197693 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -478.052326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.052326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.597612 (E_RNA) where: Base-Base interactions energy: -352.145 where: short stacking energy: -126.031 Base-Backbone interact. energy: 0.544 local terms energy: -129.996001 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 3.545 (S_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: -444.739881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.739881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.635164 (E_RNA) where: Base-Base interactions energy: -338.733 where: short stacking energy: -116.064 Base-Backbone interact. energy: 0.173 local terms energy: -111.075099 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -511.716057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.314055 (E_RNA) where: Base-Base interactions energy: -381.472 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.332 local terms energy: -131.510100 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -40.840 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -467.963448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.963448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.112493 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -127.864 Base-Backbone interact. energy: 0.001 local terms energy: -124.068149 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -423.251018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.251018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.128014 (E_RNA) where: Base-Base interactions energy: -300.954 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.040 local terms energy: -127.134533 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -25.671 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -599.727583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.727583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.085739 (E_RNA) where: Base-Base interactions energy: -439.960 where: short stacking energy: -171.585 Base-Backbone interact. energy: -0.000 local terms energy: -160.125059 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -49.161 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: 20 Temperature: 0.950000 Total energy: -537.183757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.105893 (E_RNA) where: Base-Base interactions energy: -396.528 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.579 local terms energy: -141.998037 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -529.747468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.690644 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -146.200 Base-Backbone interact. energy: -1.607 local terms energy: -144.275399 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.943 (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: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -524.684664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.684664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.255766 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -137.499 Base-Backbone interact. energy: -0.095 local terms energy: -140.800037 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -494.778755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.778755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748098 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -137.086 Base-Backbone interact. energy: -0.673 local terms energy: -141.863107 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -32.116 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -488.695897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.695897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.922658 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -131.109 Base-Backbone interact. energy: -0.064 local terms energy: -122.553360 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -522.459425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.950083 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -145.059 Base-Backbone interact. energy: -0.413 local terms energy: -139.211604 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -41.001 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: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -464.102232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.102232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.246369 (E_RNA) where: Base-Base interactions energy: -355.628 where: short stacking energy: -128.644 Base-Backbone interact. energy: -0.352 local terms energy: -114.265902 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 6.144 (S_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: 20 Temperature: 1.300000 Total energy: -482.347986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.347986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.125323 (E_RNA) where: Base-Base interactions energy: -358.969 where: short stacking energy: -126.811 Base-Backbone interact. energy: 3.315 local terms energy: -129.470901 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -421.074074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.551251 (E_RNA) where: Base-Base interactions energy: -321.729 where: short stacking energy: -120.109 Base-Backbone interact. energy: -0.233 local terms energy: -106.589641 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -603.633243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.633243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.712463 (E_RNA) where: Base-Base interactions energy: -452.061 where: short stacking energy: -172.925 Base-Backbone interact. energy: 0.320 local terms energy: -151.970844 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -546.319371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.319371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648271 (E_RNA) where: Base-Base interactions energy: -406.462 where: short stacking energy: -151.862 Base-Backbone interact. energy: -1.309 local terms energy: -141.877141 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 3.329 (S_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: 21 Temperature: 1.000000 Total energy: -548.782999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.704971 (E_RNA) where: Base-Base interactions energy: -394.972 where: short stacking energy: -150.577 Base-Backbone interact. energy: 0.967 local terms energy: -156.699934 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -43.681 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -515.255964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.255964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.695589 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.655 local terms energy: -136.982954 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 6.440 (S_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: 21 Temperature: 1.100000 Total energy: -479.789032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.789032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.582974 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -131.836 Base-Backbone interact. energy: -0.052 local terms energy: -128.022107 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -32.218 Dist. restrs. and SS energy: 6.794 (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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -531.104800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.104800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.704932 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -144.343 Base-Backbone interact. energy: -0.654 local terms energy: -128.235134 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -37.654 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -476.065444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.065444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.925813 (E_RNA) where: Base-Base interactions energy: -350.417 where: short stacking energy: -121.191 Base-Backbone interact. energy: 0.195 local terms energy: -129.703809 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 3.860 (S_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: 21 Temperature: 1.250000 Total energy: -504.987393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.987393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.455356 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -139.773 Base-Backbone interact. energy: -0.562 local terms energy: -127.969129 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 2.468 (S_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: 21 Temperature: 1.300000 Total energy: -461.320238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.320238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.016749 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -136.346 Base-Backbone interact. energy: 0.569 local terms energy: -113.980960 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. 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: -419.019996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.019996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.684745 (E_RNA) where: Base-Base interactions energy: -326.604 where: short stacking energy: -115.733 Base-Backbone interact. energy: -0.014 local terms energy: -100.066950 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 7.665 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -601.129822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.129822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.356245 (E_RNA) where: Base-Base interactions energy: -451.782 where: short stacking energy: -171.225 Base-Backbone interact. energy: -0.000 local terms energy: -149.573983 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -47.201 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -546.420436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.095903 (E_RNA) where: Base-Base interactions energy: -402.740 where: short stacking energy: -145.611 Base-Backbone interact. energy: -1.183 local terms energy: -145.173269 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 2.675 (S_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: 22 Temperature: 1.000000 Total energy: -558.843635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.862840 (E_RNA) where: Base-Base interactions energy: -412.410 where: short stacking energy: -146.223 Base-Backbone interact. energy: 2.186 local terms energy: -149.638496 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -40.122 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: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -516.770854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.123716 (E_RNA) where: Base-Base interactions energy: -382.970 where: short stacking energy: -137.609 Base-Backbone interact. energy: 0.014 local terms energy: -138.166976 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -543.093602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.093602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.862650 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.720 local terms energy: -142.846527 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -42.816 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: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -481.734818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.734818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.391916 (E_RNA) where: Base-Base interactions energy: -361.442 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.110 local terms energy: -124.840327 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -32.118 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -501.174487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.174487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.666091 (E_RNA) where: Base-Base interactions energy: -367.561 where: short stacking energy: -130.435 Base-Backbone interact. energy: 0.384 local terms energy: -135.488983 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -496.752805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.752805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.521625 (E_RNA) where: Base-Base interactions energy: -366.974 where: short stacking energy: -130.144 Base-Backbone interact. energy: 4.498 local terms energy: -135.046312 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -35.199 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: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -455.600003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.600003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.001505 (E_RNA) where: Base-Base interactions energy: -347.479 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.059 local terms energy: -110.463285 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -33.403 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: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -381.085239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.085239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.064927 (E_RNA) where: Base-Base interactions energy: -297.483 where: short stacking energy: -98.820 Base-Backbone interact. energy: -0.409 local terms energy: -97.173411 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -17.650 Dist. restrs. and SS energy: 13.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -606.191962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.434788 (E_RNA) where: Base-Base interactions energy: -447.362 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.001 local terms energy: -159.071508 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -566.607538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.855203 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -155.108 Base-Backbone interact. energy: 1.157 local terms energy: -155.675148 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -42.824 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: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -520.574231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.574231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.803340 (E_RNA) where: Base-Base interactions energy: -385.936 where: short stacking energy: -143.542 Base-Backbone interact. energy: 1.377 local terms energy: -140.244995 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -542.973834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515789 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -150.997 Base-Backbone interact. energy: -1.220 local terms energy: -132.265515 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.542 (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: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -502.843729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.843729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.050997 (E_RNA) where: Base-Base interactions energy: -380.293 where: short stacking energy: -140.145 Base-Backbone interact. energy: -0.239 local terms energy: -125.519559 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 3.207 (S_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: 23 Temperature: 1.150000 Total energy: -513.716614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.716614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728030 (E_RNA) where: Base-Base interactions energy: -374.944 where: short stacking energy: -126.348 Base-Backbone interact. energy: 0.956 local terms energy: -141.740843 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -480.597120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.249966 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -139.633 Base-Backbone interact. energy: -0.026 local terms energy: -126.518944 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -32.224 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -509.520817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.520817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.062140 (E_RNA) where: Base-Base interactions energy: -385.522 where: short stacking energy: -139.951 Base-Backbone interact. energy: -0.195 local terms energy: -124.345323 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -33.646 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -468.984480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.984480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.959288 (E_RNA) where: Base-Base interactions energy: -343.340 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.112 local terms energy: -130.507935 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -403.255882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.255882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.292392 (E_RNA) where: Base-Base interactions energy: -309.408 where: short stacking energy: -107.774 Base-Backbone interact. energy: 1.451 local terms energy: -101.335230 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -22.534 Dist. restrs. and SS energy: 6.037 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -601.105856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184440 (E_RNA) where: Base-Base interactions energy: -442.183 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.001 local terms energy: -159.000924 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -563.529872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.502986 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -151.307 Base-Backbone interact. energy: 0.012 local terms energy: -146.183114 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -40.102 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: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -549.702749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712314 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -150.983 Base-Backbone interact. energy: -1.033 local terms energy: -144.532194 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -519.402616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.402616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.090432 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -144.734 Base-Backbone interact. energy: -1.495 local terms energy: -125.732603 where: bonds (distance) C4'-P energy: -11.547 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 2.688 (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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -499.051534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.420998 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.187 local terms energy: -122.312627 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -37.317 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -490.080632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.080632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.420148 (E_RNA) where: Base-Base interactions energy: -373.530 where: short stacking energy: -141.444 Base-Backbone interact. energy: 2.067 local terms energy: -122.956932 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -35.647 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -507.689786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.689786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398166 (E_RNA) where: Base-Base interactions energy: -374.806 where: short stacking energy: -142.657 Base-Backbone interact. energy: -0.091 local terms energy: -135.501062 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -38.231 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: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -463.721603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.721603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.300068 (E_RNA) where: Base-Base interactions energy: -347.333 where: short stacking energy: -118.171 Base-Backbone interact. energy: -0.131 local terms energy: -120.003471 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -472.223748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.223748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.388414 (E_RNA) where: Base-Base interactions energy: -352.461 where: short stacking energy: -130.114 Base-Backbone interact. energy: -1.202 local terms energy: -125.725329 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -38.271 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: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -411.412410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.412410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.779497 (E_RNA) where: Base-Base interactions energy: -310.115 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.047 local terms energy: -112.617800 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -26.733 Dist. restrs. and SS energy: 11.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -604.270759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.270759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.837940 (E_RNA) where: Base-Base interactions energy: -438.912 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.001 local terms energy: -165.924575 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.760 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -570.635800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.635800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181980 (E_RNA) where: Base-Base interactions energy: -421.728 where: short stacking energy: -152.874 Base-Backbone interact. energy: -1.825 local terms energy: -147.628513 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -43.503 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -551.518995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.518995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.859033 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -151.484 Base-Backbone interact. energy: -1.579 local terms energy: -146.116726 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -524.898377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.898377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.450646 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -145.350 Base-Backbone interact. energy: 3.560 local terms energy: -149.047007 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -39.031 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -516.108902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.282050 (E_RNA) where: Base-Base interactions energy: -380.460 where: short stacking energy: -138.940 Base-Backbone interact. energy: 0.133 local terms energy: -137.955301 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -37.093 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -530.572425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.140898 (E_RNA) where: Base-Base interactions energy: -387.360 where: short stacking energy: -149.557 Base-Backbone interact. energy: 1.127 local terms energy: -144.908509 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -42.097 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -483.125039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.125039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.086645 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.322 local terms energy: -133.325355 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -32.818 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -480.116354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.116354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.168222 (E_RNA) where: Base-Base interactions energy: -364.126 where: short stacking energy: -136.735 Base-Backbone interact. energy: -0.098 local terms energy: -120.944273 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -454.399929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.399929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.152516 (E_RNA) where: Base-Base interactions energy: -342.361 where: short stacking energy: -117.118 Base-Backbone interact. energy: 1.342 local terms energy: -117.134278 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -422.907474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.907474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.563386 (E_RNA) where: Base-Base interactions energy: -333.007 where: short stacking energy: -111.651 Base-Backbone interact. energy: 0.585 local terms energy: -96.165009 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -602.794414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.794414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.374258 (E_RNA) where: Base-Base interactions energy: -439.236 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.001 local terms energy: -164.137248 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -48.387 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: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -556.191036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.191036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067349 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -155.605 Base-Backbone interact. energy: -1.179 local terms energy: -142.183304 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -528.527278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.527278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605847 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -145.392 Base-Backbone interact. energy: -1.258 local terms energy: -144.332511 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -552.571864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.571864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920998 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.164 local terms energy: -136.309192 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -35.161 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -544.693849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.693849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.451261 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -150.620 Base-Backbone interact. energy: 0.589 local terms energy: -141.086500 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -501.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059737 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -136.723 Base-Backbone interact. energy: 1.769 local terms energy: -131.966257 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -498.905425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.933356 (E_RNA) where: Base-Base interactions energy: -370.709 where: short stacking energy: -137.879 Base-Backbone interact. energy: 0.327 local terms energy: -132.551433 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 4.028 (S_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: 26 Temperature: 1.250000 Total energy: -474.867896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.867896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.494659 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -133.287 Base-Backbone interact. energy: 0.674 local terms energy: -121.720149 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -34.389 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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -456.354330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.354330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.891730 (E_RNA) where: Base-Base interactions energy: -348.414 where: short stacking energy: -123.506 Base-Backbone interact. energy: 1.040 local terms energy: -113.518572 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -407.708757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.708757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.653023 (E_RNA) where: Base-Base interactions energy: -312.443 where: short stacking energy: -123.177 Base-Backbone interact. energy: 0.471 local terms energy: -104.681358 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -606.968965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.968965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.173309 (E_RNA) where: Base-Base interactions energy: -448.048 where: short stacking energy: -172.540 Base-Backbone interact. energy: -0.123 local terms energy: -159.002148 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.184 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: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -563.153804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.153804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.430794 (E_RNA) where: Base-Base interactions energy: -425.573 where: short stacking energy: -154.415 Base-Backbone interact. energy: 1.519 local terms energy: -139.376610 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -43.415 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -525.306516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.306516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.570251 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.727 local terms energy: -129.727196 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -41.497 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -552.414997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.742779 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -150.040 Base-Backbone interact. energy: -0.482 local terms energy: -147.240105 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -38.542 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -538.245953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.264484 (E_RNA) where: Base-Base interactions energy: -398.047 where: short stacking energy: -149.804 Base-Backbone interact. energy: 1.127 local terms energy: -142.344012 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -508.144134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.144134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.052740 (E_RNA) where: Base-Base interactions energy: -363.934 where: short stacking energy: -131.464 Base-Backbone interact. energy: -0.297 local terms energy: -146.822096 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 2.909 (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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -480.081685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.081685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.012758 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -131.921 Base-Backbone interact. energy: -0.841 local terms energy: -121.914685 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -485.677666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.677666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.855710 (E_RNA) where: Base-Base interactions energy: -357.340 where: short stacking energy: -137.089 Base-Backbone interact. energy: -0.097 local terms energy: -131.419244 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 3.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -448.465859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.465859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.874762 (E_RNA) where: Base-Base interactions energy: -323.674 where: short stacking energy: -119.074 Base-Backbone interact. energy: -0.434 local terms energy: -130.766724 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -418.174936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.174936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.521907 (E_RNA) where: Base-Base interactions energy: -323.384 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.197 local terms energy: -104.676812 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -567.967195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.967195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456527 (E_RNA) where: Base-Base interactions energy: -423.661 where: short stacking energy: -153.259 Base-Backbone interact. energy: -1.193 local terms energy: -143.602497 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -39.444 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -599.009493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.009493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558573 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.002 local terms energy: -157.348178 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.935 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: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -566.489153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.489153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042381 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -149.700 Base-Backbone interact. energy: -1.643 local terms energy: -147.262058 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -39.932 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -523.831077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.831077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.365928 (E_RNA) where: Base-Base interactions energy: -396.227 where: short stacking energy: -145.233 Base-Backbone interact. energy: 0.911 local terms energy: -138.049163 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 9.535 (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: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -545.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.362299 (E_RNA) where: Base-Base interactions energy: -415.198 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.917 local terms energy: -130.247219 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.670 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: 28 Temperature: 1.150000 Total energy: -508.398229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.893900 (E_RNA) where: Base-Base interactions energy: -374.426 where: short stacking energy: -138.771 Base-Backbone interact. energy: 0.049 local terms energy: -137.516209 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -498.775840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.775840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.266824 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -138.703 Base-Backbone interact. energy: 5.903 local terms energy: -139.284401 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -480.914379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.914379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.277079 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -135.861 Base-Backbone interact. energy: 4.923 local terms energy: -117.915721 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -32.801 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -416.617177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.617177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.629545 (E_RNA) where: Base-Base interactions energy: -323.238 where: short stacking energy: -120.228 Base-Backbone interact. energy: 0.269 local terms energy: -104.412438 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 10.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -449.477607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.477607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.736390 (E_RNA) where: Base-Base interactions energy: -340.411 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.011 local terms energy: -114.313663 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -574.242281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.242281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.852883 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.140 local terms energy: -145.946445 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -42.111 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -605.897450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.897450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.165270 (E_RNA) where: Base-Base interactions energy: -446.962 where: short stacking energy: -171.446 Base-Backbone interact. energy: -0.076 local terms energy: -159.128084 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -553.026235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.026235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.807603 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -146.382 Base-Backbone interact. energy: -0.469 local terms energy: -143.666754 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -540.943572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.839316 (E_RNA) where: Base-Base interactions energy: -400.836 where: short stacking energy: -146.235 Base-Backbone interact. energy: 2.905 local terms energy: -144.388223 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -511.264547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.264547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.249284 (E_RNA) where: Base-Base interactions energy: -381.947 where: short stacking energy: -143.888 Base-Backbone interact. energy: -0.578 local terms energy: -139.723790 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 10.985 (S_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: 29 Temperature: 1.150000 Total energy: -500.993302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.993302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361331 (E_RNA) where: Base-Base interactions energy: -372.509 where: short stacking energy: -129.975 Base-Backbone interact. energy: -0.515 local terms energy: -130.336981 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -491.475072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.475072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.004617 (E_RNA) where: Base-Base interactions energy: -377.772 where: short stacking energy: -133.049 Base-Backbone interact. energy: -0.297 local terms energy: -115.935712 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -38.315 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: 8, replica: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -438.736503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.736503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.966658 (E_RNA) where: Base-Base interactions energy: -328.080 where: short stacking energy: -112.383 Base-Backbone interact. energy: -0.325 local terms energy: -118.561047 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 8.230 (S_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: 29 Temperature: 1.300000 Total energy: -463.496628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.496628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.902800 (E_RNA) where: Base-Base interactions energy: -352.613 where: short stacking energy: -124.523 Base-Backbone interact. energy: -1.587 local terms energy: -111.703307 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -433.549012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.549012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.447371 (E_RNA) where: Base-Base interactions energy: -326.400 where: short stacking energy: -118.366 Base-Backbone interact. energy: -0.683 local terms energy: -111.364782 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 4.898 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -607.384834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.384834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.599514 (E_RNA) where: Base-Base interactions energy: -445.583 where: short stacking energy: -172.974 Base-Backbone interact. energy: -0.074 local terms energy: -161.941951 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -562.920909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.497781 (E_RNA) where: Base-Base interactions energy: -428.678 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.706 local terms energy: -135.113433 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -43.521 Dist. restrs. and SS energy: 1.577 (S_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: 30 Temperature: 1.000000 Total energy: -547.849085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.610745 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -149.705 Base-Backbone interact. energy: -1.045 local terms energy: -135.993203 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -34.888 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: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -540.450494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.261966 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -148.748 Base-Backbone interact. energy: 1.561 local terms energy: -145.846403 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -40.900 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: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.053346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.053346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.011999 (E_RNA) where: Base-Base interactions energy: -383.707 where: short stacking energy: -142.770 Base-Backbone interact. energy: -1.243 local terms energy: -131.062595 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -503.522821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.522821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.830929 (E_RNA) where: Base-Base interactions energy: -386.934 where: short stacking energy: -136.431 Base-Backbone interact. energy: 2.433 local terms energy: -123.329716 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 4.308 (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: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -435.238530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.238530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.444562 (E_RNA) where: Base-Base interactions energy: -325.342 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.503 local terms energy: -115.599774 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -503.130747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.130747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779636 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -131.568 Base-Backbone interact. energy: -0.038 local terms energy: -137.392175 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -467.764894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.764894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.464865 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -124.070 Base-Backbone interact. energy: -0.735 local terms energy: -115.454619 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -29.969 Dist. restrs. and SS energy: 2.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -459.499781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.499781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.570901 (E_RNA) where: Base-Base interactions energy: -361.198 where: short stacking energy: -133.336 Base-Backbone interact. energy: 1.912 local terms energy: -106.285302 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -606.353149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.704192 (E_RNA) where: Base-Base interactions energy: -450.077 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.001 local terms energy: -156.625754 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -566.832176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.832176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132427 (E_RNA) where: Base-Base interactions energy: -415.218 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.702 local terms energy: -153.212008 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -550.178903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.178903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.766982 (E_RNA) where: Base-Base interactions energy: -410.791 where: short stacking energy: -144.485 Base-Backbone interact. energy: -0.195 local terms energy: -140.780740 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -531.007779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.480670 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.257 local terms energy: -140.737702 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -39.826 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: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -547.892237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.892237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330618 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -145.934 Base-Backbone interact. energy: -0.671 local terms energy: -145.492929 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -39.650 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: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -507.124740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.124740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995226 (E_RNA) where: Base-Base interactions energy: -381.520 where: short stacking energy: -128.816 Base-Backbone interact. energy: 1.014 local terms energy: -128.489707 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -437.384905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.384905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.500647 (E_RNA) where: Base-Base interactions energy: -323.461 where: short stacking energy: -107.475 Base-Backbone interact. energy: -0.255 local terms energy: -119.958740 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -505.619531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.619531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.267713 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -133.554 Base-Backbone interact. energy: -0.019 local terms energy: -131.066313 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -38.074 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: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -457.041093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.041093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.416664 (E_RNA) where: Base-Base interactions energy: -348.281 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.158 local terms energy: -114.977986 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -459.060437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.060437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.816093 (E_RNA) where: Base-Base interactions energy: -342.139 where: short stacking energy: -132.571 Base-Backbone interact. energy: 0.988 local terms energy: -121.665427 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -602.769041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.769041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.879868 (E_RNA) where: Base-Base interactions energy: -440.503 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.044 local terms energy: -162.332408 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -48.425 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: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -573.129001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.129001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.436099 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.654 local terms energy: -156.626136 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -43.008 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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -564.027958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.027958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.749671 (E_RNA) where: Base-Base interactions energy: -415.596 where: short stacking energy: -150.313 Base-Backbone interact. energy: -1.365 local terms energy: -147.788323 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -38.153 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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -538.321776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.321776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472085 (E_RNA) where: Base-Base interactions energy: -403.753 where: short stacking energy: -153.635 Base-Backbone interact. energy: -1.180 local terms energy: -135.539773 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -515.232437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.232437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.601907 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.244 local terms energy: -129.426774 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -32.983 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: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -535.950872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.950872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.858641 (E_RNA) where: Base-Base interactions energy: -398.407 where: short stacking energy: -151.877 Base-Backbone interact. energy: 0.506 local terms energy: -139.957390 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -494.957836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.957836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.144519 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.495 local terms energy: -128.148016 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -38.398 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: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -441.491605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.491605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.159213 (E_RNA) where: Base-Base interactions energy: -341.798 where: short stacking energy: -119.843 Base-Backbone interact. energy: 1.537 local terms energy: -113.898215 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 12.668 (S_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: 32 Temperature: 1.300000 Total energy: -459.366076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.366076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.536474 (E_RNA) where: Base-Base interactions energy: -350.270 where: short stacking energy: -132.201 Base-Backbone interact. energy: -0.052 local terms energy: -111.214599 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.036 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: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -432.037443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.037443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.612401 (E_RNA) where: Base-Base interactions energy: -326.308 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.136 local terms energy: -111.168627 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -601.108835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.108835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223482 (E_RNA) where: Base-Base interactions energy: -437.269 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.003 local terms energy: -163.951747 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -558.904333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.904333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596221 (E_RNA) where: Base-Base interactions energy: -408.593 where: short stacking energy: -148.455 Base-Backbone interact. energy: -0.704 local terms energy: -154.298776 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -566.891000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.891000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.127655 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.179 local terms energy: -144.639394 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -510.360983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.360983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.415655 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -142.890 Base-Backbone interact. energy: -1.092 local terms energy: -134.032677 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -518.192799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.192799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.261254 (E_RNA) where: Base-Base interactions energy: -390.887 where: short stacking energy: -138.356 Base-Backbone interact. energy: 2.263 local terms energy: -132.637597 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -534.094740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.933415 (E_RNA) where: Base-Base interactions energy: -394.840 where: short stacking energy: -146.424 Base-Backbone interact. energy: 0.699 local terms energy: -143.175866 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -485.588983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.588983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.108647 (E_RNA) where: Base-Base interactions energy: -370.791 where: short stacking energy: -132.503 Base-Backbone interact. energy: -0.008 local terms energy: -118.309382 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 3.520 (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: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -501.368770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.368770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.703590 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -133.553 Base-Backbone interact. energy: -0.720 local terms energy: -129.739501 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 1.335 (S_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: -431.728692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.728692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.616534 (E_RNA) where: Base-Base interactions energy: -325.113 where: short stacking energy: -105.588 Base-Backbone interact. energy: -0.696 local terms energy: -119.807786 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 13.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -425.277034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.277034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.118521 (E_RNA) where: Base-Base interactions energy: -313.153 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.108 local terms energy: -118.857560 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -606.298441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.298441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.639528 (E_RNA) where: Base-Base interactions energy: -444.310 where: short stacking energy: -169.775 Base-Backbone interact. energy: -0.003 local terms energy: -162.325971 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -569.249435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.249435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.366222 (E_RNA) where: Base-Base interactions energy: -424.108 where: short stacking energy: -153.694 Base-Backbone interact. energy: 3.553 local terms energy: -148.811640 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -39.771 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: 3, replica: 9 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -533.544879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.544879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562845 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -143.922 Base-Backbone interact. energy: -0.967 local terms energy: -146.680628 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 4.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -564.886046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.886046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.043498 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -152.275 Base-Backbone interact. energy: -0.295 local terms energy: -153.667236 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -44.768 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: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -525.711381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.711381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.147734 (E_RNA) where: Base-Base interactions energy: -383.361 where: short stacking energy: -131.408 Base-Backbone interact. energy: -0.612 local terms energy: -145.175518 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -33.835 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -533.782487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.782487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.843098 (E_RNA) where: Base-Base interactions energy: -400.478 where: short stacking energy: -140.784 Base-Backbone interact. energy: -0.409 local terms energy: -134.956334 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -510.665132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.665132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.028604 (E_RNA) where: Base-Base interactions energy: -382.085 where: short stacking energy: -138.342 Base-Backbone interact. energy: 0.674 local terms energy: -130.617837 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 1.363 (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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -490.924695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.924695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.753989 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -132.990 Base-Backbone interact. energy: -0.154 local terms energy: -127.170227 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 3.829 (S_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: -430.473000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.473000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.949904 (E_RNA) where: Base-Base interactions energy: -328.541 where: short stacking energy: -125.676 Base-Backbone interact. energy: 4.778 local terms energy: -114.187594 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 7.477 (S_DIST_RNA) chem. 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: -422.183278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.183278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.059300 (E_RNA) where: Base-Base interactions energy: -328.031 where: short stacking energy: -113.636 Base-Backbone interact. energy: 2.441 local terms energy: -107.236684 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -600.671839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.671839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.978030 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -164.978 Base-Backbone interact. energy: -0.003 local terms energy: -165.245915 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -33.272 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.629 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: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -566.949168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.949168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117437 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.874 local terms energy: -154.324889 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -518.947577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.947577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.591544 (E_RNA) where: Base-Base interactions energy: -394.841 where: short stacking energy: -151.196 Base-Backbone interact. energy: 1.229 local terms energy: -135.979587 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 10.644 (S_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: 35 Temperature: 1.050000 Total energy: -562.695917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.695917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866789 (E_RNA) where: Base-Base interactions energy: -419.206 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.629 local terms energy: -143.031752 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -540.215544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.837107 (E_RNA) where: Base-Base interactions energy: -404.342 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.428 local terms energy: -136.066288 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.432 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -519.946187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.946187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380915 (E_RNA) where: Base-Base interactions energy: -399.203 where: short stacking energy: -144.694 Base-Backbone interact. energy: 2.629 local terms energy: -124.806988 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -485.334302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.334302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.847061 (E_RNA) where: Base-Base interactions energy: -372.646 where: short stacking energy: -127.328 Base-Backbone interact. energy: -1.035 local terms energy: -112.165850 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -35.904 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: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -479.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.633757 (E_RNA) where: Base-Base interactions energy: -360.578 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.745 local terms energy: -127.310677 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 8.720 (S_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: 35 Temperature: 1.300000 Total energy: -420.180972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.180972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.903994 (E_RNA) where: Base-Base interactions energy: -327.397 where: short stacking energy: -116.894 Base-Backbone interact. energy: 0.912 local terms energy: -102.419740 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 8.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -414.256982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.256982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.779112 (E_RNA) where: Base-Base interactions energy: -314.392 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.305 local terms energy: -106.192382 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -604.552167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.552167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564396 (E_RNA) where: Base-Base interactions energy: -450.553 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.002 local terms energy: -154.010155 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -574.778244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.778244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.692530 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -157.144 Base-Backbone interact. energy: 0.372 local terms energy: -153.745040 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -42.367 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: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -583.739501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.739501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932373 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.567 local terms energy: -152.184344 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -44.057 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: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -508.854592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.854592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.998641 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -141.166 Base-Backbone interact. energy: 0.681 local terms energy: -141.869671 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 9.144 (S_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: 36 Temperature: 1.100000 Total energy: -533.787003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.695800 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -146.025 Base-Backbone interact. energy: -0.279 local terms energy: -136.284482 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -38.012 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: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -519.618188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.618188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.464477 (E_RNA) where: Base-Base interactions energy: -391.621 where: short stacking energy: -145.333 Base-Backbone interact. energy: 6.228 local terms energy: -136.070828 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 1.846 (S_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: 36 Temperature: 1.200000 Total energy: -496.279196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.140409 (E_RNA) where: Base-Base interactions energy: -366.532 where: short stacking energy: -130.492 Base-Backbone interact. energy: 3.259 local terms energy: -136.867250 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -478.928845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.928845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.077658 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -126.867 Base-Backbone interact. energy: -0.265 local terms energy: -109.518658 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -11.005 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 3.149 (S_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: -408.627073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.627073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.650444 (E_RNA) where: Base-Base interactions energy: -327.213 where: short stacking energy: -122.619 Base-Backbone interact. energy: 8.254 local terms energy: -103.357462 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -404.907022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.907022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.128885 (E_RNA) where: Base-Base interactions energy: -296.263 where: short stacking energy: -104.684 Base-Backbone interact. energy: -0.676 local terms energy: -117.189260 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.717 tors. eta vs tors. theta energy: -27.239 Dist. restrs. and SS energy: 9.222 (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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -589.911869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149099 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -168.045 Base-Backbone interact. energy: -0.209 local terms energy: -145.546993 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -42.453 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: 37 Temperature: 0.950000 Total energy: -561.544030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.544030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.219086 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -147.415 Base-Backbone interact. energy: 0.088 local terms energy: -154.759245 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 2.675 (S_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: 37 Temperature: 1.000000 Total energy: -574.325553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.325553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.225630 (E_RNA) where: Base-Base interactions energy: -418.243 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.115 local terms energy: -156.867450 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -42.778 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: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -545.045192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.045192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.129184 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -147.930 Base-Backbone interact. energy: 0.190 local terms energy: -144.368149 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 3.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -508.864873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.864873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.910819 (E_RNA) where: Base-Base interactions energy: -390.627 where: short stacking energy: -144.345 Base-Backbone interact. energy: 1.059 local terms energy: -122.342455 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 3.046 (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: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -480.701087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.701087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.787346 (E_RNA) where: Base-Base interactions energy: -359.498 where: short stacking energy: -130.527 Base-Backbone interact. energy: 2.534 local terms energy: -133.823245 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 10.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -500.933124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.933124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.165306 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.415 local terms energy: -125.576584 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -37.545 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: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -412.194284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.194284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.700017 (E_RNA) where: Base-Base interactions energy: -311.394 where: short stacking energy: -113.581 Base-Backbone interact. energy: -1.801 local terms energy: -115.203248 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 15.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -481.454233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.454233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.660151 (E_RNA) where: Base-Base interactions energy: -367.382 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.247 local terms energy: -116.031851 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -31.818 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: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -388.634830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.634830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.009570 (E_RNA) where: Base-Base interactions energy: -308.780 where: short stacking energy: -110.720 Base-Backbone interact. energy: 2.354 local terms energy: -99.583897 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -21.729 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -601.581821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.732837 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -169.536 Base-Backbone interact. energy: -0.002 local terms energy: -159.274819 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -47.412 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: 38 Temperature: 0.950000 Total energy: -563.720542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.720542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.073591 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -146.524 Base-Backbone interact. energy: -1.068 local terms energy: -149.026056 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -39.191 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -572.491891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.491891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210366 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.274 local terms energy: -153.053366 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -541.005798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.005798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615919 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -150.358 Base-Backbone interact. energy: 1.406 local terms energy: -148.503206 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -508.911062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.911062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.765017 (E_RNA) where: Base-Base interactions energy: -390.972 where: short stacking energy: -147.068 Base-Backbone interact. energy: -1.826 local terms energy: -126.967625 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 10.854 (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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -491.835045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.835045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.454898 (E_RNA) where: Base-Base interactions energy: -370.035 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.588 local terms energy: -124.832214 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -504.708177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.708177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.946442 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -141.580 Base-Backbone interact. energy: 1.980 local terms energy: -125.949325 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -37.236 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: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -427.864087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.864087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.350428 (E_RNA) where: Base-Base interactions energy: -328.491 where: short stacking energy: -108.285 Base-Backbone interact. energy: -0.209 local terms energy: -107.650121 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 8.486 (S_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: 38 Temperature: 1.300000 Total energy: -470.170820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.170820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.664296 (E_RNA) where: Base-Base interactions energy: -362.972 where: short stacking energy: -129.138 Base-Backbone interact. energy: 4.715 local terms energy: -118.407289 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -9.887 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -33.252 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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -401.888305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.888305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.820384 (E_RNA) where: Base-Base interactions energy: -304.090 where: short stacking energy: -107.583 Base-Backbone interact. energy: -1.257 local terms energy: -106.472508 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -602.141964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.462949 (E_RNA) where: Base-Base interactions energy: -443.470 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.990 local terms energy: -158.002534 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -579.753848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.753848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.502721 (E_RNA) where: Base-Base interactions energy: -423.380 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.968 local terms energy: -156.154816 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.749 (S_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: 39 Temperature: 1.000000 Total energy: -559.314198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.314198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898977 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -145.519 Base-Backbone interact. energy: 3.189 local terms energy: -152.367136 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -550.490371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.263146 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.868 local terms energy: -137.282550 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -37.054 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -510.465718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.535951 (E_RNA) where: Base-Base interactions energy: -372.034 where: short stacking energy: -139.934 Base-Backbone interact. energy: 0.505 local terms energy: -143.007017 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -516.321654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.321654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.714057 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -134.075 Base-Backbone interact. energy: -0.285 local terms energy: -131.895067 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 1.392 (S_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: 39 Temperature: 1.200000 Total energy: -471.813168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.583854 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -130.610 Base-Backbone interact. energy: -0.854 local terms energy: -126.229875 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -36.035 Dist. restrs. and SS energy: 3.771 (S_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: 39 Temperature: 1.250000 Total energy: -485.293970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.293970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206946 (E_RNA) where: Base-Base interactions energy: -373.962 where: short stacking energy: -137.225 Base-Backbone interact. energy: -0.022 local terms energy: -113.222866 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -434.066071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.066071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.565904 (E_RNA) where: Base-Base interactions energy: -334.332 where: short stacking energy: -106.429 Base-Backbone interact. energy: 0.025 local terms energy: -105.258834 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -389.763894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.763894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.854136 (E_RNA) where: Base-Base interactions energy: -291.996 where: short stacking energy: -102.359 Base-Backbone interact. energy: -0.780 local terms energy: -104.077766 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -29.191 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -608.626679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.626679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.772619 (E_RNA) where: Base-Base interactions energy: -454.828 where: short stacking energy: -173.365 Base-Backbone interact. energy: -0.042 local terms energy: -153.903348 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -46.746 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -585.509191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.509191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.112175 (E_RNA) where: Base-Base interactions energy: -435.534 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.590 local terms energy: -149.987423 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -43.442 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -580.038763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.038763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.393414 (E_RNA) where: Base-Base interactions energy: -422.829 where: short stacking energy: -151.937 Base-Backbone interact. energy: 0.385 local terms energy: -157.950199 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -37.850 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -547.172173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832888 (E_RNA) where: Base-Base interactions energy: -412.722 where: short stacking energy: -149.358 Base-Backbone interact. energy: 3.004 local terms energy: -138.114430 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -37.916 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: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -523.936282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.936282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.274582 (E_RNA) where: Base-Base interactions energy: -384.570 where: short stacking energy: -146.938 Base-Backbone interact. energy: -0.989 local terms energy: -143.715688 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 5.338 (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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -518.316896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.454138 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -135.751 Base-Backbone interact. energy: 0.483 local terms energy: -130.322720 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -508.053967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.053967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.731001 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -141.230 Base-Backbone interact. energy: 0.895 local terms energy: -125.013279 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -462.032699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.032699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.481813 (E_RNA) where: Base-Base interactions energy: -340.995 where: short stacking energy: -128.953 Base-Backbone interact. energy: -0.401 local terms energy: -124.085654 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 3.449 (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: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -408.709791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.709791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.611454 (E_RNA) where: Base-Base interactions energy: -322.624 where: short stacking energy: -111.391 Base-Backbone interact. energy: -0.496 local terms energy: -92.491622 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 6.902 (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: 40 Temperature: 1.350000 Total energy: -384.457038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.457038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.518263 (E_RNA) where: Base-Base interactions energy: -281.369 where: short stacking energy: -116.267 Base-Backbone interact. energy: -0.554 local terms energy: -112.595730 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -611.921377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.921377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.103539 (E_RNA) where: Base-Base interactions energy: -443.263 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.001 local terms energy: -168.838981 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -49.355 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: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -578.642837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.642837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.734782 (E_RNA) where: Base-Base interactions energy: -434.260 where: short stacking energy: -161.058 Base-Backbone interact. energy: 1.684 local terms energy: -146.158045 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -574.906974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.906974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405673 (E_RNA) where: Base-Base interactions energy: -432.112 where: short stacking energy: -156.794 Base-Backbone interact. energy: -1.405 local terms energy: -141.888783 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -38.813 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -528.643211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.643211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544570 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -142.707 Base-Backbone interact. energy: -1.636 local terms energy: -141.732924 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -537.928152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.928152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268857 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -147.475 Base-Backbone interact. energy: 0.594 local terms energy: -140.202132 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -526.455012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.991162 (E_RNA) where: Base-Base interactions energy: -398.395 where: short stacking energy: -136.728 Base-Backbone interact. energy: 4.381 local terms energy: -132.977091 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -36.758 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: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -514.547142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.547142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.855304 (E_RNA) where: Base-Base interactions energy: -384.023 where: short stacking energy: -142.921 Base-Backbone interact. energy: -1.786 local terms energy: -131.045788 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -473.023168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.023168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.281756 (E_RNA) where: Base-Base interactions energy: -341.499 where: short stacking energy: -118.754 Base-Backbone interact. energy: -1.462 local terms energy: -133.320089 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 3.259 (S_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: 41 Temperature: 1.300000 Total energy: -406.885097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.885097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.030794 (E_RNA) where: Base-Base interactions energy: -299.405 where: short stacking energy: -110.410 Base-Backbone interact. energy: 0.661 local terms energy: -116.386722 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -383.792291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.792291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.808520 (E_RNA) where: Base-Base interactions energy: -290.465 where: short stacking energy: -110.938 Base-Backbone interact. energy: -1.008 local terms energy: -102.335657 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 10.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -601.929085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.929085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.020812 (E_RNA) where: Base-Base interactions energy: -445.424 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.000 local terms energy: -156.596121 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -46.844 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: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -585.814838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.814838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.271702 (E_RNA) where: Base-Base interactions energy: -435.920 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.551 local terms energy: -150.030424 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -564.238475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042673 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -140.444 Base-Backbone interact. energy: -0.610 local terms energy: -158.367678 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -39.918 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: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -536.248221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.248221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.514010 (E_RNA) where: Base-Base interactions energy: -395.093 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.777 local terms energy: -143.643611 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -531.504966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.504966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.522293 (E_RNA) where: Base-Base interactions energy: -393.692 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.750 local terms energy: -138.080489 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -38.115 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -524.374718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.374718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050448 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -147.222 Base-Backbone interact. energy: 0.978 local terms energy: -144.143522 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -38.706 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: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -493.983116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.980023 (E_RNA) where: Base-Base interactions energy: -361.986 where: short stacking energy: -131.079 Base-Backbone interact. energy: 1.315 local terms energy: -138.309031 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -33.760 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -487.121698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.121698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.639673 (E_RNA) where: Base-Base interactions energy: -354.129 where: short stacking energy: -131.268 Base-Backbone interact. energy: 0.011 local terms energy: -136.521608 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -36.825 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -385.898076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.898076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.207198 (E_RNA) where: Base-Base interactions energy: -284.206 where: short stacking energy: -90.492 Base-Backbone interact. energy: 0.644 local terms energy: -111.645146 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -16.627 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -407.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.301527 (E_RNA) where: Base-Base interactions energy: -295.986 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.376 local terms energy: -120.939636 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 9.458 (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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -603.207433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.207433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260542 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -167.499 Base-Backbone interact. energy: -0.402 local terms energy: -154.832704 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -45.842 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -566.354936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.354936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711249 (E_RNA) where: Base-Base interactions energy: -419.183 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.332 local terms energy: -147.196080 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -40.513 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -577.232617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.232617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.464308 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.080 local terms energy: -155.755242 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -541.949998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.949998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637755 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -141.385 Base-Backbone interact. energy: -1.348 local terms energy: -141.142541 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.688 (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: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -528.957562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.957562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.189219 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -141.591 Base-Backbone interact. energy: -1.830 local terms energy: -140.677444 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 2.232 (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: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -533.389725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.389725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.273287 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.736 local terms energy: -135.328431 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -498.096942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.096942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.037264 (E_RNA) where: Base-Base interactions energy: -379.321 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.236 local terms energy: -124.480026 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -30.785 Dist. restrs. and SS energy: 5.940 (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: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -509.539785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.539785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.384135 (E_RNA) where: Base-Base interactions energy: -368.290 where: short stacking energy: -136.949 Base-Backbone interact. energy: 0.591 local terms energy: -142.684984 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.844 (S_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: -388.611241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.611241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.064033 (E_RNA) where: Base-Base interactions energy: -291.889 where: short stacking energy: -112.263 Base-Backbone interact. energy: -0.067 local terms energy: -108.108500 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 11.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -398.003673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.003673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.807645 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -99.137 Base-Backbone interact. energy: 0.062 local terms energy: -115.459999 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 7.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -604.601699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.601699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.812964 (E_RNA) where: Base-Base interactions energy: -449.085 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.008 local terms energy: -155.720751 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -567.994036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494420 (E_RNA) where: Base-Base interactions energy: -430.052 where: short stacking energy: -153.210 Base-Backbone interact. energy: 2.996 local terms energy: -141.438377 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -544.923240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.923240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.195972 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -142.459 Base-Backbone interact. energy: -0.121 local terms energy: -145.541220 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.902054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.902054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623945 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.032 local terms energy: -149.747164 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -44.051 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: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -521.535119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.535119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.201344 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -136.251 Base-Backbone interact. energy: -1.051 local terms energy: -134.551561 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 3.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -521.177296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.177296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547794 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -140.774 Base-Backbone interact. energy: 0.608 local terms energy: -130.886638 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -33.588 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -508.008314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.008314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325747 (E_RNA) where: Base-Base interactions energy: -369.098 where: short stacking energy: -135.362 Base-Backbone interact. energy: 0.095 local terms energy: -141.322901 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -512.747180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.747180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524337 (E_RNA) where: Base-Base interactions energy: -368.886 where: short stacking energy: -130.845 Base-Backbone interact. energy: -0.570 local terms energy: -146.068803 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -413.623542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.623542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.591148 (E_RNA) where: Base-Base interactions energy: -308.909 where: short stacking energy: -100.699 Base-Backbone interact. energy: 1.545 local terms energy: -113.226947 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 6.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -386.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.086896 (E_RNA) where: Base-Base interactions energy: -304.493 where: short stacking energy: -121.414 Base-Backbone interact. energy: -0.792 local terms energy: -99.801288 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -5.133 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 18.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -595.025897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.025897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257200 (E_RNA) where: Base-Base interactions energy: -445.141 where: short stacking energy: -172.866 Base-Backbone interact. energy: -0.008 local terms energy: -150.108122 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.714 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: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -563.468186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882398 (E_RNA) where: Base-Base interactions energy: -417.882 where: short stacking energy: -150.843 Base-Backbone interact. energy: 0.232 local terms energy: -146.232140 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -43.640 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -541.689164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.689164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063887 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.187 local terms energy: -130.841991 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -565.575504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.702714 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.239 local terms energy: -144.167017 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -42.908 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -518.647354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.385219 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.487 local terms energy: -148.956410 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -526.653151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.653151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.566359 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -135.658 Base-Backbone interact. energy: 1.015 local terms energy: -146.715684 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -37.775 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: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -522.853792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.527207 (E_RNA) where: Base-Base interactions energy: -399.168 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.756 local terms energy: -124.603269 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 1.673 (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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -513.182184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.182184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.272369 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.667 local terms energy: -140.947545 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 2.090 (S_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: 45 Temperature: 1.300000 Total energy: -405.531953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.531953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.827426 (E_RNA) where: Base-Base interactions energy: -296.532 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.477 local terms energy: -114.818524 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 6.295 (S_DIST_RNA) chem. 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: -374.221990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.221990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.363722 (E_RNA) where: Base-Base interactions energy: -270.872 where: short stacking energy: -102.714 Base-Backbone interact. energy: -0.170 local terms energy: -111.472477 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -578.131400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.131400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.677820 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -154.740 Base-Backbone interact. energy: -2.996 local terms energy: -153.139514 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -598.950741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.950741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.347336 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.477119 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -551.349911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.349911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639683 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -147.160 Base-Backbone interact. energy: -0.132 local terms energy: -138.972502 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -36.764 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -544.665519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.665519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099397 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.022 local terms energy: -128.955276 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -532.686323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.686323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.424257 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -144.751 Base-Backbone interact. energy: -0.402 local terms energy: -136.229040 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -510.133472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.133472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.221870 (E_RNA) where: Base-Base interactions energy: -378.824 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.790 local terms energy: -132.607432 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -513.485981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.485981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.488445 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -132.702 Base-Backbone interact. energy: -0.244 local terms energy: -129.630893 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -34.570 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -501.478508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.478508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.065718 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -130.789 Base-Backbone interact. energy: -1.487 local terms energy: -122.031560 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.911 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: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -410.925103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.925103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.451264 (E_RNA) where: Base-Base interactions energy: -301.566 where: short stacking energy: -112.429 Base-Backbone interact. energy: 1.563 local terms energy: -117.673865 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -392.255189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.255189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.363990 (E_RNA) where: Base-Base interactions energy: -293.177 where: short stacking energy: -95.977 Base-Backbone interact. energy: -0.774 local terms energy: -103.412150 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -27.739 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. 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: -572.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623004 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -152.180 Base-Backbone interact. energy: -1.229 local terms energy: -160.622858 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -600.055426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.420195 (E_RNA) where: Base-Base interactions energy: -444.421 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.041 local terms energy: -155.958259 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -46.449 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: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -548.259026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.868279 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.571 local terms energy: -141.988980 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -34.921 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -544.346771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023076 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.288 local terms energy: -136.172764 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -42.827 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: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -530.966664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.966664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147716 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -145.452 Base-Backbone interact. energy: 1.794 local terms energy: -137.773373 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -527.211548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.211548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.209502 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -147.203 Base-Backbone interact. energy: 0.484 local terms energy: -132.590931 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -38.545 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -504.329280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.329280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.993067 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -133.885 Base-Backbone interact. energy: -0.651 local terms energy: -130.558083 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -525.567730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.567730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.857877 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -135.545 Base-Backbone interact. energy: -1.971 local terms energy: -147.891030 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -41.003 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -413.805419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.805419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.882197 (E_RNA) where: Base-Base interactions energy: -333.374 where: short stacking energy: -116.428 Base-Backbone interact. energy: -0.313 local terms energy: -89.195011 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -23.503 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -410.154717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.154717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.319413 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -108.846 Base-Backbone interact. energy: 5.052 local terms energy: -99.762123 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 7.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.230801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.230801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.312381 (E_RNA) where: Base-Base interactions energy: -449.874 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.339 local terms energy: -155.099252 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -557.664576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.464843 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.755 local terms energy: -148.344733 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -579.470812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.470812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823331 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.172 local terms energy: -142.815475 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -546.977528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.573964 (E_RNA) where: Base-Base interactions energy: -405.664 where: short stacking energy: -140.798 Base-Backbone interact. energy: 0.198 local terms energy: -142.107910 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -40.329 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -524.017428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.017428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.465557 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -143.424 Base-Backbone interact. energy: 0.616 local terms energy: -134.534751 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -524.905402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.905402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.219402 (E_RNA) where: Base-Base interactions energy: -390.610 where: short stacking energy: -144.615 Base-Backbone interact. energy: -0.386 local terms energy: -135.223747 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -517.300869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.479385 (E_RNA) where: Base-Base interactions energy: -378.831 where: short stacking energy: -131.243 Base-Backbone interact. energy: 0.316 local terms energy: -140.964969 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -492.817710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.038242 (E_RNA) where: Base-Base interactions energy: -362.506 where: short stacking energy: -130.583 Base-Backbone interact. energy: -0.487 local terms energy: -132.045334 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -38.207 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -441.828644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.828644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.393931 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -125.655 Base-Backbone interact. energy: 0.102 local terms energy: -93.673186 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -0.661 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -26.364 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: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -396.442702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.442702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.093722 (E_RNA) where: Base-Base interactions energy: -295.752 where: short stacking energy: -111.634 Base-Backbone interact. energy: -1.109 local terms energy: -115.232920 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 15.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -619.514796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.514796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.841666 (E_RNA) where: Base-Base interactions energy: -452.133 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.004 local terms energy: -167.704685 where: bonds (distance) C4'-P energy: -29.546 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.228 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -570.820743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.820743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953575 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.090 local terms energy: -146.727267 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -551.323139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.745578 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.927 local terms energy: -140.550249 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 2.422 (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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -551.021292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.021292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.400213 (E_RNA) where: Base-Base interactions energy: -417.619 where: short stacking energy: -154.161 Base-Backbone interact. energy: 0.518 local terms energy: -134.298874 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -38.208 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -550.941185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.941185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195653 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -141.586 Base-Backbone interact. energy: -0.906 local terms energy: -140.969561 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.528 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: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -514.631489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.631489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.734704 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -144.786 Base-Backbone interact. energy: 1.793 local terms energy: -130.706013 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -518.547937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.547937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.636563 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -141.745 Base-Backbone interact. energy: -1.143 local terms energy: -127.717241 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -36.271 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: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -490.815490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.815490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.285018 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -139.169 Base-Backbone interact. energy: 1.195 local terms energy: -123.020963 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -31.937 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 3.470 (S_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: -440.931072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.931072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.562181 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -124.119 Base-Backbone interact. energy: 3.847 local terms energy: -108.739075 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -398.421910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.421910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.867455 (E_RNA) where: Base-Base interactions energy: -313.961 where: short stacking energy: -113.866 Base-Backbone interact. energy: 6.048 local terms energy: -100.953976 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 10.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -606.004554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.004554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.191853 (E_RNA) where: Base-Base interactions energy: -437.314 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.282 local terms energy: -168.595990 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -50.138 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: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -581.450705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.450705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.046707 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -158.068 Base-Backbone interact. energy: -0.356 local terms energy: -157.886365 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -550.052913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.919011 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -140.026 Base-Backbone interact. energy: -0.171 local terms energy: -147.864276 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -551.820406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.401056 (E_RNA) where: Base-Base interactions energy: -415.138 where: short stacking energy: -157.858 Base-Backbone interact. energy: 5.205 local terms energy: -142.468358 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -40.235 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: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -534.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.672573 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -149.260 Base-Backbone interact. energy: 3.077 local terms energy: -138.556882 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.049 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: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -520.386257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.386257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.153514 (E_RNA) where: Base-Base interactions energy: -378.834 where: short stacking energy: -137.631 Base-Backbone interact. energy: 0.622 local terms energy: -145.941144 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -41.095 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: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -503.836593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.836593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857614 (E_RNA) where: Base-Base interactions energy: -369.558 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.119 local terms energy: -141.180966 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -43.765 Dist. restrs. and SS energy: 7.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -508.952919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.952919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.917809 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.170 local terms energy: -132.426878 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -37.633 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -398.462248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.462248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.461878 (E_RNA) where: Base-Base interactions energy: -302.249 where: short stacking energy: -102.862 Base-Backbone interact. energy: 0.955 local terms energy: -107.167411 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 10.000 (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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -436.997257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.997257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.074618 (E_RNA) where: Base-Base interactions energy: -346.326 where: short stacking energy: -121.375 Base-Backbone interact. energy: 0.388 local terms energy: -94.135767 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 3.077 (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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -604.113926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.113926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480283 (E_RNA) where: Base-Base interactions energy: -448.416 where: short stacking energy: -172.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.063067 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.099 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: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -575.347131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.659300 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.351 local terms energy: -150.526071 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 0.312 (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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -558.914876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.914876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148019 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -153.473 Base-Backbone interact. energy: 3.079 local terms energy: -146.230697 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -39.364 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: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -553.651417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200845 (E_RNA) where: Base-Base interactions energy: -416.028 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.729 local terms energy: -138.443946 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -539.040491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.787542 (E_RNA) where: Base-Base interactions energy: -391.990 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.667 local terms energy: -147.130620 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -41.233 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: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -518.802716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.802716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.265571 (E_RNA) where: Base-Base interactions energy: -380.292 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.489 local terms energy: -143.484632 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 5.463 (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: 51 Temperature: 1.200000 Total energy: -510.726656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.726656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243351 (E_RNA) where: Base-Base interactions energy: -383.842 where: short stacking energy: -141.701 Base-Backbone interact. energy: 0.570 local terms energy: -128.971235 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -36.661 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -515.951201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.951201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.198236 (E_RNA) where: Base-Base interactions energy: -391.396 where: short stacking energy: -147.389 Base-Backbone interact. energy: -0.171 local terms energy: -125.630553 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -38.903 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: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -375.781842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.781842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.147375 (E_RNA) where: Base-Base interactions energy: -276.126 where: short stacking energy: -100.112 Base-Backbone interact. energy: 1.844 local terms energy: -114.865098 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 13.366 (S_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: -426.984318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.984318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.265461 (E_RNA) where: Base-Base interactions energy: -329.106 where: short stacking energy: -120.374 Base-Backbone interact. energy: 0.062 local terms energy: -105.654094 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -608.362443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.362443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.677563 (E_RNA) where: Base-Base interactions energy: -440.559 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.124 local terms energy: -167.994619 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -569.236109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.236109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.333665 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.251 local terms energy: -132.919611 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -556.101806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.101806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.601157 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -151.044 Base-Backbone interact. energy: -0.012 local terms energy: -139.751991 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -560.420213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.420213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.747045 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -151.530 Base-Backbone interact. energy: 0.942 local terms energy: -144.549390 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -527.665977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.665977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.181761 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -140.138 Base-Backbone interact. energy: 0.966 local terms energy: -140.532201 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -528.094618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.094618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145120 (E_RNA) where: Base-Base interactions energy: -391.582 where: short stacking energy: -133.676 Base-Backbone interact. energy: -0.430 local terms energy: -138.133090 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -40.438 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -521.546480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.546480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021169 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -150.805 Base-Backbone interact. energy: -0.070 local terms energy: -125.318036 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -37.296 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -509.359318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.359318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.377980 (E_RNA) where: Base-Base interactions energy: -387.168 where: short stacking energy: -136.913 Base-Backbone interact. energy: 1.151 local terms energy: -124.361135 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -37.530 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -444.133184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.133184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.050893 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -121.585 Base-Backbone interact. energy: 1.799 local terms energy: -118.381327 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -27.145 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: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -361.502797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.502797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.228340 (E_RNA) where: Base-Base interactions energy: -280.610 where: short stacking energy: -104.677 Base-Backbone interact. energy: -0.978 local terms energy: -89.640041 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -20.977 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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -612.121807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.121807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.316181 (E_RNA) where: Base-Base interactions energy: -452.809 where: short stacking energy: -175.420 Base-Backbone interact. energy: -0.001 local terms energy: -159.506148 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -47.909 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: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -565.688705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.253002 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -151.654 Base-Backbone interact. energy: 1.669 local terms energy: -150.833429 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -40.759 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -562.677097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.677097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.901338 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.275 local terms energy: -136.853744 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -551.487811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.487811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449472 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -146.637 Base-Backbone interact. energy: 1.895 local terms energy: -149.333179 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -531.969112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.969112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.911223 (E_RNA) where: Base-Base interactions energy: -399.436 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.617 local terms energy: -134.858613 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -40.868 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -527.704207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.704207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.129277 (E_RNA) where: Base-Base interactions energy: -389.197 where: short stacking energy: -138.657 Base-Backbone interact. energy: -0.631 local terms energy: -138.301678 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -37.757 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: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -518.623190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.623190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.609754 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -137.918 Base-Backbone interact. energy: 0.649 local terms energy: -145.915202 where: bonds (distance) C4'-P energy: -32.572 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -501.476505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.476505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500704 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -132.589 Base-Backbone interact. energy: 4.242 local terms energy: -119.893819 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.811 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -451.439535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.439535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.893797 (E_RNA) where: Base-Base interactions energy: -335.764 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.318 local terms energy: -117.811915 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -28.226 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: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -369.770973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.770973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.600811 (E_RNA) where: Base-Base interactions energy: -282.575 where: short stacking energy: -106.929 Base-Backbone interact. energy: 0.764 local terms energy: -100.789508 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 12.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -614.027164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.027164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.764925 (E_RNA) where: Base-Base interactions energy: -443.244 where: short stacking energy: -170.153 Base-Backbone interact. energy: -0.006 local terms energy: -171.514334 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -53.156 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -559.113495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.580805 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -151.300 Base-Backbone interact. energy: -1.418 local terms energy: -152.018907 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -41.437 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -565.776521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161053 (E_RNA) where: Base-Base interactions energy: -432.910 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.352 local terms energy: -132.899174 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -553.072918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.072918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.527075 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -156.137 Base-Backbone interact. energy: 5.283 local terms energy: -148.254983 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -40.314 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -534.707367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.707367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.402092 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -142.375 Base-Backbone interact. energy: 1.101 local terms energy: -138.510561 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.695 (S_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: -534.263758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.263758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702523 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -146.491 Base-Backbone interact. energy: -0.399 local terms energy: -143.821786 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 5.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -513.844552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.844552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.951565 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.431 local terms energy: -125.657819 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -510.997002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.997002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.103810 (E_RNA) where: Base-Base interactions energy: -381.989 where: short stacking energy: -139.897 Base-Backbone interact. energy: 0.676 local terms energy: -130.790957 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -38.201 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -445.866767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.866767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.307083 (E_RNA) where: Base-Base interactions energy: -336.248 where: short stacking energy: -118.854 Base-Backbone interact. energy: 4.237 local terms energy: -118.296305 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -370.216341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.216341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.319965 (E_RNA) where: Base-Base interactions energy: -290.756 where: short stacking energy: -113.804 Base-Backbone interact. energy: 2.496 local terms energy: -97.175010 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 14.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -608.222286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433281 (E_RNA) where: Base-Base interactions energy: -442.874 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.004 local terms energy: -165.554890 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -566.995255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.995255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.211467 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.257 local terms energy: -146.509985 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -577.459496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.459496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.613695 (E_RNA) where: Base-Base interactions energy: -428.582 where: short stacking energy: -154.776 Base-Backbone interact. energy: -1.441 local terms energy: -147.590727 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -43.408 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -537.976914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.976914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615561 (E_RNA) where: Base-Base interactions energy: -402.378 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.384 local terms energy: -135.853981 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -543.775767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.775767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.187327 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -143.617 Base-Backbone interact. energy: 2.038 local terms energy: -145.138790 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 1.412 (S_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: 55 Temperature: 1.150000 Total energy: -515.323121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.323121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.758639 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.700 local terms energy: -136.338992 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -37.308 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -535.853282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.853282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.618467 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.741 local terms energy: -137.596440 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -524.807611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.807611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.465319 (E_RNA) where: Base-Base interactions energy: -393.467 where: short stacking energy: -139.932 Base-Backbone interact. energy: 0.588 local terms energy: -132.585925 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -39.575 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -446.407609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.407609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.239065 (E_RNA) where: Base-Base interactions energy: -331.757 where: short stacking energy: -112.999 Base-Backbone interact. energy: 0.049 local terms energy: -118.530698 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -24.358 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: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -379.426823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.426823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.613619 (E_RNA) where: Base-Base interactions energy: -286.880 where: short stacking energy: -113.823 Base-Backbone interact. energy: -1.031 local terms energy: -106.702414 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 15.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -612.202778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436516 (E_RNA) where: Base-Base interactions energy: -447.982 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.002 local terms energy: -164.452803 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -569.843010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.843010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.972348 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.399 local terms energy: -140.905976 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -564.420757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.420757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.217206 (E_RNA) where: Base-Base interactions energy: -424.667 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.361 local terms energy: -140.189596 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -35.326 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -40.798 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: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -543.055916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.055916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.901577 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.234 local terms energy: -141.282250 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.846 (S_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: 56 Temperature: 1.100000 Total energy: -538.180902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.180902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.822041 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -147.709 Base-Backbone interact. energy: 9.374 local terms energy: -136.121065 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -542.250332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.250332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.848630 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -148.386 Base-Backbone interact. energy: 0.711 local terms energy: -148.498525 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 2.598 (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: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -536.904722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.526073 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -150.854 Base-Backbone interact. energy: -0.670 local terms energy: -124.990082 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -43.043 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: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -517.576686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.576686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.842433 (E_RNA) where: Base-Base interactions energy: -385.019 where: short stacking energy: -135.435 Base-Backbone interact. energy: -0.955 local terms energy: -133.868791 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -41.253 Dist. restrs. and SS energy: 2.266 (S_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: 56 Temperature: 1.300000 Total energy: -453.846951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.102692 (E_RNA) where: Base-Base interactions energy: -334.209 where: short stacking energy: -117.659 Base-Backbone interact. energy: -0.541 local terms energy: -125.353215 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -375.744150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.744150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.331985 (E_RNA) where: Base-Base interactions energy: -293.037 where: short stacking energy: -102.738 Base-Backbone interact. energy: 0.191 local terms energy: -95.618597 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 12.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -607.801305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.801305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.133117 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.001 local terms energy: -164.022936 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -575.790438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083313 (E_RNA) where: Base-Base interactions energy: -429.992 where: short stacking energy: -159.212 Base-Backbone interact. energy: -0.918 local terms energy: -145.173184 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -558.850741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092888 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.510 local terms energy: -132.857143 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -545.979064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.979064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.263306 (E_RNA) where: Base-Base interactions energy: -408.628 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.366 local terms energy: -137.269573 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -537.359707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.359707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.261555 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -151.253 Base-Backbone interact. energy: 1.040 local terms energy: -132.475357 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -38.622 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -536.765525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.765525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.821365 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.905 local terms energy: -128.938916 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -525.949777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.949777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.675628 (E_RNA) where: Base-Base interactions energy: -389.567 where: short stacking energy: -127.925 Base-Backbone interact. energy: 2.105 local terms energy: -139.214291 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -39.846 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -522.940591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.940591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505670 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.602 local terms energy: -137.363593 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -454.874637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.874637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.874253 (E_RNA) where: Base-Base interactions energy: -353.245 where: short stacking energy: -123.087 Base-Backbone interact. energy: 1.439 local terms energy: -110.067614 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -26.319 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: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -361.565795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.565795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.365479 (E_RNA) where: Base-Base interactions energy: -283.727 where: short stacking energy: -110.665 Base-Backbone interact. energy: 0.046 local terms energy: -93.684586 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 15.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -614.208533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.208533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.298239 (E_RNA) where: Base-Base interactions energy: -450.987 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.001 local terms energy: -163.723461 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -569.656895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187330 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -142.846 Base-Backbone interact. energy: -0.703 local terms energy: -154.201918 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -41.376 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -571.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020426 (E_RNA) where: Base-Base interactions energy: -435.001 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.660 local terms energy: -137.486795 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -42.422 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -543.898284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940437 (E_RNA) where: Base-Base interactions energy: -409.817 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.756 local terms energy: -134.367522 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -557.539742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.539742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759659 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -157.975 Base-Backbone interact. energy: 1.731 local terms energy: -139.747718 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -42.227 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -538.382794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.382794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.753176 (E_RNA) where: Base-Base interactions energy: -393.877 where: short stacking energy: -149.896 Base-Backbone interact. energy: 0.240 local terms energy: -147.116012 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -525.869881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.869881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.228748 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -138.414 Base-Backbone interact. energy: 3.240 local terms energy: -132.528892 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -38.806 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: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -533.488125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.488125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.108487 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -144.890 Base-Backbone interact. energy: -0.046 local terms energy: -130.145526 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 2.620 (S_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: -461.921446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832983 (E_RNA) where: Base-Base interactions energy: -348.427 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.551 local terms energy: -117.854557 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -379.987364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.987364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.333674 (E_RNA) where: Base-Base interactions energy: -285.225 where: short stacking energy: -105.287 Base-Backbone interact. energy: 1.216 local terms energy: -111.324103 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 15.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -608.796983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.796983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.149410 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.165 local terms energy: -165.033341 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -568.546035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.546035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625999 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.346 local terms energy: -137.092128 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -39.084 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -569.779163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.779163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.978875 (E_RNA) where: Base-Base interactions energy: -425.100 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.556 local terms energy: -144.322385 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -42.907 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: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -555.902094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.902094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883997 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.278 local terms energy: -154.393004 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -536.993553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.646581 (E_RNA) where: Base-Base interactions energy: -405.674 where: short stacking energy: -145.492 Base-Backbone interact. energy: -0.653 local terms energy: -131.319235 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -40.981 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: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -535.646873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.646873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913551 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -149.999 Base-Backbone interact. energy: -1.092 local terms energy: -129.715149 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 2.267 (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: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.063447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.802411 (E_RNA) where: Base-Base interactions energy: -393.471 where: short stacking energy: -143.495 Base-Backbone interact. energy: 1.881 local terms energy: -130.212392 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -36.879 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -519.843274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.542620 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -144.860 Base-Backbone interact. energy: -1.489 local terms energy: -125.843692 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -463.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.533851 (E_RNA) where: Base-Base interactions energy: -347.080 where: short stacking energy: -121.111 Base-Backbone interact. energy: -1.036 local terms energy: -119.417819 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -413.564525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.564525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.432665 (E_RNA) where: Base-Base interactions energy: -310.323 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.430 local terms energy: -110.679966 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 7.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -612.676165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.676165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938598 (E_RNA) where: Base-Base interactions energy: -452.749 where: short stacking energy: -172.347 Base-Backbone interact. energy: -0.001 local terms energy: -160.188817 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -50.458 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -567.016815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.016815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.629078 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -158.002 Base-Backbone interact. energy: 0.733 local terms energy: -140.818377 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -39.296 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -553.456722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.456722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574872 (E_RNA) where: Base-Base interactions energy: -410.637 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.896 local terms energy: -143.041835 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -39.170 Dist. restrs. and SS energy: 1.118 (S_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: -560.472243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.472243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124783 (E_RNA) where: Base-Base interactions energy: -427.651 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.517 local terms energy: -132.956133 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -545.464390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329876 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.771 local terms energy: -141.979638 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -41.551 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: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -532.294045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.146493 (E_RNA) where: Base-Base interactions energy: -396.695 where: short stacking energy: -143.214 Base-Backbone interact. energy: -0.936 local terms energy: -137.516089 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -522.789356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.789356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.754945 (E_RNA) where: Base-Base interactions energy: -388.333 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.611 local terms energy: -134.811544 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -38.136 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -505.934425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.107813 (E_RNA) where: Base-Base interactions energy: -393.076 where: short stacking energy: -141.985 Base-Backbone interact. energy: 0.126 local terms energy: -115.157815 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -39.698 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: 60 Temperature: 1.300000 Total energy: -438.420640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792687 (E_RNA) where: Base-Base interactions energy: -333.032 where: short stacking energy: -124.800 Base-Backbone interact. energy: -1.565 local terms energy: -110.194930 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -436.381497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.381497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.059625 (E_RNA) where: Base-Base interactions energy: -327.872 where: short stacking energy: -118.926 Base-Backbone interact. energy: -0.267 local terms energy: -119.919976 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 11.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -624.312124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.312124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.737688 (E_RNA) where: Base-Base interactions energy: -452.072 where: short stacking energy: -178.436 Base-Backbone interact. energy: -0.001 local terms energy: -174.000849 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -52.012 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -561.062583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941558 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -148.833 Base-Backbone interact. energy: 0.155 local terms energy: -142.399064 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -40.054 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -554.179311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.179311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661266 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.485 local terms energy: -146.125320 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -541.789959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.789959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.000902 (E_RNA) where: Base-Base interactions energy: -413.606 where: short stacking energy: -155.863 Base-Backbone interact. energy: -0.931 local terms energy: -130.463889 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -40.763 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -554.492946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.492946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574234 (E_RNA) where: Base-Base interactions energy: -427.126 where: short stacking energy: -160.541 Base-Backbone interact. energy: 3.308 local terms energy: -131.908787 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -527.591740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.591740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.285051 (E_RNA) where: Base-Base interactions energy: -405.651 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.381 local terms energy: -122.253325 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -37.386 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: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -528.790031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.790031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443139 (E_RNA) where: Base-Base interactions energy: -397.468 where: short stacking energy: -142.047 Base-Backbone interact. energy: -0.751 local terms energy: -131.224687 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.117 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -506.679598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.679598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.205252 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -135.371 Base-Backbone interact. energy: 3.031 local terms energy: -134.805889 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -465.014815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.014815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.321028 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -131.647 Base-Backbone interact. energy: 0.087 local terms energy: -112.214987 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 1.306 (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: 61 Temperature: 1.350000 Total energy: -429.510593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.510593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.947282 (E_RNA) where: Base-Base interactions energy: -321.288 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.590 local terms energy: -114.069140 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 6.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -616.672472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.672472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.906368 (E_RNA) where: Base-Base interactions energy: -444.684 where: short stacking energy: -170.223 Base-Backbone interact. energy: -0.003 local terms energy: -172.219282 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -558.067841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002190 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.384 local terms energy: -147.110755 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -558.950213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.950213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433888 (E_RNA) where: Base-Base interactions energy: -410.555 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.564 local terms energy: -149.314301 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -550.734355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.734355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.891959 (E_RNA) where: Base-Base interactions energy: -404.452 where: short stacking energy: -151.554 Base-Backbone interact. energy: -0.424 local terms energy: -147.016740 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -535.347339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.347339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978214 (E_RNA) where: Base-Base interactions energy: -394.086 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.118 local terms energy: -142.774373 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -564.969162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.142979 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.420 local terms energy: -138.853145 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -524.022170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.816290 (E_RNA) where: Base-Base interactions energy: -389.620 where: short stacking energy: -139.592 Base-Backbone interact. energy: 1.344 local terms energy: -138.540090 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 2.794 (S_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: 62 Temperature: 1.250000 Total energy: -518.719890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.719890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.017644 (E_RNA) where: Base-Base interactions energy: -379.810 where: short stacking energy: -135.788 Base-Backbone interact. energy: 0.945 local terms energy: -141.152780 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -446.461880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.461880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.300157 (E_RNA) where: Base-Base interactions energy: -351.812 where: short stacking energy: -121.625 Base-Backbone interact. energy: 0.431 local terms energy: -101.919244 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 6.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -432.960284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.960284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.030002 (E_RNA) where: Base-Base interactions energy: -326.983 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.030 local terms energy: -111.017000 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -29.353 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: 1, replica: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -613.275559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.275559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.528088 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.000 local terms energy: -163.248875 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -575.207817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.390468 (E_RNA) where: Base-Base interactions energy: -436.989 where: short stacking energy: -157.396 Base-Backbone interact. energy: -1.516 local terms energy: -136.886200 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -36.867 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -564.970572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.970572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751548 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.356 local terms energy: -143.333863 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -44.525 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -541.160334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.160334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.541369 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -143.675 Base-Backbone interact. energy: 0.088 local terms energy: -145.909560 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -38.875 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -541.397301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.397301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963256 (E_RNA) where: Base-Base interactions energy: -412.229 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.287 local terms energy: -131.447559 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -41.145 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -564.016890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.361389 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.367 local terms energy: -132.954234 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -537.798153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.913435 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -151.512 Base-Backbone interact. energy: 0.021 local terms energy: -146.671478 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -39.798 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: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -521.470266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.470266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.111629 (E_RNA) where: Base-Base interactions energy: -390.445 where: short stacking energy: -142.867 Base-Backbone interact. energy: 0.149 local terms energy: -131.815953 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -40.543 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -440.500889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.500889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.707809 (E_RNA) where: Base-Base interactions energy: -335.628 where: short stacking energy: -123.495 Base-Backbone interact. energy: 2.184 local terms energy: -113.263321 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 6.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -432.630447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.630447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.037789 (E_RNA) where: Base-Base interactions energy: -315.540 where: short stacking energy: -111.808 Base-Backbone interact. energy: 0.259 local terms energy: -121.757267 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -604.797675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.797675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936291 (E_RNA) where: Base-Base interactions energy: -437.698 where: short stacking energy: -168.984 Base-Backbone interact. energy: 0.597 local terms energy: -167.835839 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.338 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: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -567.890016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039304 (E_RNA) where: Base-Base interactions energy: -422.320 where: short stacking energy: -156.489 Base-Backbone interact. energy: -1.479 local terms energy: -145.239772 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -41.535 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -559.136829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.136829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722350 (E_RNA) where: Base-Base interactions energy: -402.170 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.314 local terms energy: -158.238050 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -41.282 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: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -557.499380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.499380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.701048 (E_RNA) where: Base-Base interactions energy: -407.448 where: short stacking energy: -148.778 Base-Backbone interact. energy: -1.212 local terms energy: -149.040106 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -41.211 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -564.723284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.723284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.004897 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.406 local terms energy: -132.713887 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -532.223687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.223687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.691813 (E_RNA) where: Base-Base interactions energy: -390.919 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.577 local terms energy: -141.196016 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -38.041 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -522.887480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.887480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.685564 (E_RNA) where: Base-Base interactions energy: -395.403 where: short stacking energy: -143.732 Base-Backbone interact. energy: -1.112 local terms energy: -129.170781 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -519.461054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.821139 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -146.284 Base-Backbone interact. energy: -0.367 local terms energy: -134.777866 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -435.587658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.587658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.336992 (E_RNA) where: Base-Base interactions energy: -328.973 where: short stacking energy: -116.111 Base-Backbone interact. energy: 1.226 local terms energy: -117.397376 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 7.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -438.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.976758 (E_RNA) where: Base-Base interactions energy: -324.619 where: short stacking energy: -111.684 Base-Backbone interact. energy: 0.723 local terms energy: -119.080129 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -27.137 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: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -618.485119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.485119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.673869 (E_RNA) where: Base-Base interactions energy: -442.130 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.011 local terms energy: -176.533439 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -50.468 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: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -574.497939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.792062 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -157.921 Base-Backbone interact. energy: -1.784 local terms energy: -142.892693 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -550.300737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.300737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877803 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -149.777 Base-Backbone interact. energy: 2.330 local terms energy: -145.779215 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -565.141476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.141476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600115 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.592 local terms energy: -139.129010 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -538.691442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.691442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.656955 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -146.842 Base-Backbone interact. energy: -0.519 local terms energy: -150.576219 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -44.707 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: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -525.732202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.732202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.208993 (E_RNA) where: Base-Base interactions energy: -389.979 where: short stacking energy: -148.948 Base-Backbone interact. energy: 0.542 local terms energy: -136.771731 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -38.958 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -518.681543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.681543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.842689 (E_RNA) where: Base-Base interactions energy: -373.000 where: short stacking energy: -140.165 Base-Backbone interact. energy: -0.254 local terms energy: -147.588490 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -40.569 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -497.887081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.887081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.398847 (E_RNA) where: Base-Base interactions energy: -385.110 where: short stacking energy: -137.603 Base-Backbone interact. energy: 2.131 local terms energy: -120.419358 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 5.512 (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: 65 Temperature: 1.300000 Total energy: -435.506725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.506725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.509997 (E_RNA) where: Base-Base interactions energy: -327.934 where: short stacking energy: -115.410 Base-Backbone interact. energy: 0.734 local terms energy: -111.310281 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 3.003 (S_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: -449.061763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.061763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.240607 (E_RNA) where: Base-Base interactions energy: -344.979 where: short stacking energy: -123.425 Base-Backbone interact. energy: 1.195 local terms energy: -110.455935 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -614.734665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.971580 (E_RNA) where: Base-Base interactions energy: -446.257 where: short stacking energy: -170.313 Base-Backbone interact. energy: -0.000 local terms energy: -168.714558 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -575.430058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.430058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812719 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -152.962 Base-Backbone interact. energy: -1.055 local terms energy: -145.878842 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -41.428 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -581.980183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.980183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.511184 (E_RNA) where: Base-Base interactions energy: -430.069 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.554 local terms energy: -151.888625 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -44.535 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: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -547.460976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.673289 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -149.453 Base-Backbone interact. energy: 0.878 local terms energy: -138.799364 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -38.207 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -532.419218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.138854 (E_RNA) where: Base-Base interactions energy: -390.028 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.014 local terms energy: -143.096960 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -538.075634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.668670 (E_RNA) where: Base-Base interactions energy: -417.221 where: short stacking energy: -152.047 Base-Backbone interact. energy: 1.235 local terms energy: -126.316720 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -510.980483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.610494 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -136.368 Base-Backbone interact. energy: 0.639 local terms energy: -132.170625 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -515.909667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.909667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.365370 (E_RNA) where: Base-Base interactions energy: -380.307 where: short stacking energy: -133.991 Base-Backbone interact. energy: 0.572 local terms energy: -136.630204 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -39.951 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -443.655765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.655765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.190921 (E_RNA) where: Base-Base interactions energy: -337.616 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.251 local terms energy: -111.825737 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -435.859952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.638800 (E_RNA) where: Base-Base interactions energy: -330.456 where: short stacking energy: -113.558 Base-Backbone interact. energy: 3.573 local terms energy: -114.755124 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -611.573796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.573796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903817 (E_RNA) where: Base-Base interactions energy: -445.653 where: short stacking energy: -167.191 Base-Backbone interact. energy: -0.003 local terms energy: -166.247916 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -578.166949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.166949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.578007 (E_RNA) where: Base-Base interactions energy: -430.722 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.604 local terms energy: -147.252267 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -44.004 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -549.156363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925158 (E_RNA) where: Base-Base interactions energy: -414.380 where: short stacking energy: -159.932 Base-Backbone interact. energy: -1.350 local terms energy: -134.195183 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -38.167 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: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -546.830782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.830782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.180265 (E_RNA) where: Base-Base interactions energy: -401.586 where: short stacking energy: -150.924 Base-Backbone interact. energy: -1.409 local terms energy: -145.184931 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.379 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -535.202881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.202881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706375 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -147.492 Base-Backbone interact. energy: 0.067 local terms energy: -139.466311 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 2.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -523.192126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.193910 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.784 local terms energy: -126.767913 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -35.857 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: 67 Temperature: 1.200000 Total energy: -526.943446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.943446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.592902 (E_RNA) where: Base-Base interactions energy: -395.779 where: short stacking energy: -145.167 Base-Backbone interact. energy: 0.014 local terms energy: -133.828105 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -35.915 Dist. restrs. and SS energy: 2.649 (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: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -519.370590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.370590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.033613 (E_RNA) where: Base-Base interactions energy: -391.823 where: short stacking energy: -142.447 Base-Backbone interact. energy: 1.419 local terms energy: -129.629599 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -40.057 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: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -449.772587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.772587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.523576 (E_RNA) where: Base-Base interactions energy: -341.930 where: short stacking energy: -127.603 Base-Backbone interact. energy: 0.080 local terms energy: -110.673520 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -420.738662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.738662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.045149 (E_RNA) where: Base-Base interactions energy: -315.508 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.295 local terms energy: -114.242132 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -33.965 Dist. restrs. and SS energy: 9.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -617.013918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.013918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.383890 (E_RNA) where: Base-Base interactions energy: -452.350 where: short stacking energy: -176.735 Base-Backbone interact. energy: -0.041 local terms energy: -164.992307 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.644 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: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -583.130617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.130617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.339498 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.377 local terms energy: -149.629722 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -564.361313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.271976 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.067 local terms energy: -155.395794 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -40.396 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: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -538.882803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.882803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791482 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -142.135 Base-Backbone interact. energy: 2.793 local terms energy: -150.068717 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -536.932109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.932109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.265438 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -143.646 Base-Backbone interact. energy: 1.996 local terms energy: -135.778620 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -527.964705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.964705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.793685 (E_RNA) where: Base-Base interactions energy: -399.143 where: short stacking energy: -146.771 Base-Backbone interact. energy: 0.838 local terms energy: -131.488916 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -534.289061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.289061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.615054 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -144.178 Base-Backbone interact. energy: 1.707 local terms energy: -134.109488 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.684 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: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -518.001679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.001679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.446634 (E_RNA) where: Base-Base interactions energy: -403.328 where: short stacking energy: -150.330 Base-Backbone interact. energy: 0.702 local terms energy: -121.821203 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -438.762844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.762844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.263899 (E_RNA) where: Base-Base interactions energy: -328.955 where: short stacking energy: -117.228 Base-Backbone interact. energy: 0.988 local terms energy: -114.296551 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -25.141 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: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -415.028242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.028242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.863892 (E_RNA) where: Base-Base interactions energy: -314.334 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.065 local terms energy: -109.464518 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 8.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -616.287312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.287312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.516383 (E_RNA) where: Base-Base interactions energy: -450.158 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.000 local terms energy: -166.358617 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.956 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: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -587.217116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.217116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.747436 (E_RNA) where: Base-Base interactions energy: -430.168 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.423 local terms energy: -157.156475 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -43.280 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: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -549.472389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.285038 (E_RNA) where: Base-Base interactions energy: -407.752 where: short stacking energy: -142.430 Base-Backbone interact. energy: 2.045 local terms energy: -146.578042 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 2.813 (S_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: 69 Temperature: 1.050000 Total energy: -548.525342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.525342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.981712 (E_RNA) where: Base-Base interactions energy: -402.571 where: short stacking energy: -149.711 Base-Backbone interact. energy: 0.477 local terms energy: -147.887612 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 1.456 (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: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -545.773712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.773712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.097586 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.887 local terms energy: -139.189417 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 1.324 (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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -547.295275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.295275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320850 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -155.768 Base-Backbone interact. energy: 0.902 local terms energy: -134.651656 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -40.681 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: 69 Temperature: 1.200000 Total energy: -519.484660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.484660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.396340 (E_RNA) where: Base-Base interactions energy: -390.218 where: short stacking energy: -138.120 Base-Backbone interact. energy: 0.047 local terms energy: -130.225298 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -40.715 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -519.936667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.936667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.492888 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -140.026 Base-Backbone interact. energy: 0.071 local terms energy: -140.094009 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -40.756 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: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -444.985206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.985206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.614328 (E_RNA) where: Base-Base interactions energy: -338.794 where: short stacking energy: -126.395 Base-Backbone interact. energy: 4.035 local terms energy: -112.855286 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -26.800 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -425.365825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.365825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.348272 (E_RNA) where: Base-Base interactions energy: -306.979 where: short stacking energy: -110.967 Base-Backbone interact. energy: -0.516 local terms energy: -124.853802 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 6.982 (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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -615.442429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.442429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.620520 (E_RNA) where: Base-Base interactions energy: -447.158 where: short stacking energy: -170.612 Base-Backbone interact. energy: -0.240 local terms energy: -168.222132 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -49.850 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: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -582.579286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.997003 (E_RNA) where: Base-Base interactions energy: -434.058 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.475 local terms energy: -148.464408 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.811 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: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -544.732466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678532 (E_RNA) where: Base-Base interactions energy: -405.494 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.187 local terms energy: -139.997630 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -558.819252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.819252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.974848 (E_RNA) where: Base-Base interactions energy: -408.344 where: short stacking energy: -145.347 Base-Backbone interact. energy: -0.136 local terms energy: -150.495091 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -43.345 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: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -544.239455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.239455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442204 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -147.843 Base-Backbone interact. energy: 2.098 local terms energy: -136.383523 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -533.456013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.456013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.900223 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -145.605 Base-Backbone interact. energy: 0.764 local terms energy: -134.978691 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.181 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -524.410833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.410833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109880 (E_RNA) where: Base-Base interactions energy: -397.036 where: short stacking energy: -150.132 Base-Backbone interact. energy: -0.607 local terms energy: -132.467372 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -40.038 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: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -510.013888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.013888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.588518 (E_RNA) where: Base-Base interactions energy: -386.361 where: short stacking energy: -137.020 Base-Backbone interact. energy: -0.357 local terms energy: -123.870231 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -38.212 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: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -433.813834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.813834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.446262 (E_RNA) where: Base-Base interactions energy: -336.785 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.061 local terms energy: -101.722841 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 4.632 (S_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: -437.521450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.521450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.170943 (E_RNA) where: Base-Base interactions energy: -334.850 where: short stacking energy: -120.977 Base-Backbone interact. energy: 8.426 local terms energy: -113.747558 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 2.649 (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: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -614.306061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.306061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.562888 (E_RNA) where: Base-Base interactions energy: -442.995 where: short stacking energy: -174.709 Base-Backbone interact. energy: -0.002 local terms energy: -171.968673 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -26.568 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -583.579052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.579052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.735491 (E_RNA) where: Base-Base interactions energy: -433.938 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.416 local terms energy: -149.381428 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -545.561281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.375076 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -153.336 Base-Backbone interact. energy: -0.080 local terms energy: -143.445994 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -41.930 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: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -543.035078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.035078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.918857 (E_RNA) where: Base-Base interactions energy: -395.215 where: short stacking energy: -147.921 Base-Backbone interact. energy: 1.004 local terms energy: -149.708025 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -39.751 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: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -541.121756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.121756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.225112 (E_RNA) where: Base-Base interactions energy: -411.861 where: short stacking energy: -145.258 Base-Backbone interact. energy: 2.773 local terms energy: -132.136243 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -38.372 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: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -532.495538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.495538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.555105 (E_RNA) where: Base-Base interactions energy: -405.250 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.353 local terms energy: -135.951802 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 9.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -531.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.239748 (E_RNA) where: Base-Base interactions energy: -393.575 where: short stacking energy: -142.734 Base-Backbone interact. energy: -0.507 local terms energy: -138.157305 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.885 (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: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -511.352643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.352643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.736908 (E_RNA) where: Base-Base interactions energy: -388.774 where: short stacking energy: -142.877 Base-Backbone interact. energy: 1.001 local terms energy: -128.963539 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -438.465583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.465583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.441501 (E_RNA) where: Base-Base interactions energy: -340.942 where: short stacking energy: -124.640 Base-Backbone interact. energy: 0.092 local terms energy: -109.591444 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 11.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -417.618826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.618826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.492104 (E_RNA) where: Base-Base interactions energy: -321.889 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.882 local terms energy: -103.721126 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 8.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -609.921947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.921947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.062343 (E_RNA) where: Base-Base interactions energy: -446.789 where: short stacking energy: -169.115 Base-Backbone interact. energy: -0.008 local terms energy: -163.265060 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.442 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: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -584.336612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.336612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.774427 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.170 local terms energy: -146.658906 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -566.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519321 (E_RNA) where: Base-Base interactions energy: -430.063 where: short stacking energy: -156.893 Base-Backbone interact. energy: 0.889 local terms energy: -137.345315 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -40.778 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -540.050270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093447 (E_RNA) where: Base-Base interactions energy: -397.489 where: short stacking energy: -147.265 Base-Backbone interact. energy: -0.558 local terms energy: -144.046199 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.788 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: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -554.175358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.175358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.820709 (E_RNA) where: Base-Base interactions energy: -411.914 where: short stacking energy: -154.568 Base-Backbone interact. energy: 2.556 local terms energy: -145.462074 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -535.696417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194575 (E_RNA) where: Base-Base interactions energy: -397.126 where: short stacking energy: -150.530 Base-Backbone interact. energy: -1.085 local terms energy: -141.984511 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 4.498 (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: 72 Temperature: 1.200000 Total energy: -523.572494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.572494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.257106 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -143.592 Base-Backbone interact. energy: 4.582 local terms energy: -137.666897 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -508.766323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.766323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.415824 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.146 local terms energy: -121.359694 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -418.799409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.799409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.895124 (E_RNA) where: Base-Base interactions energy: -313.374 where: short stacking energy: -117.182 Base-Backbone interact. energy: -1.250 local terms energy: -119.092059 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 12.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -419.287610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.184967 (E_RNA) where: Base-Base interactions energy: -321.784 where: short stacking energy: -114.977 Base-Backbone interact. energy: 4.983 local terms energy: -106.383677 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -611.436952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.436952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.720641 (E_RNA) where: Base-Base interactions energy: -444.276 where: short stacking energy: -169.544 Base-Backbone interact. energy: -0.797 local terms energy: -166.647642 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.452 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -592.060291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.277782 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.545 local terms energy: -161.494243 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -568.305157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.305157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796036 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -149.856 Base-Backbone interact. energy: -1.221 local terms energy: -152.972231 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -45.065 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: 73 Temperature: 1.050000 Total energy: -549.004224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.004224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888911 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -150.810 Base-Backbone interact. energy: -0.061 local terms energy: -143.305164 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -554.482299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.482299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.136772 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -152.338 Base-Backbone interact. energy: 0.351 local terms energy: -151.884523 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -523.301104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.301104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.806324 (E_RNA) where: Base-Base interactions energy: -388.491 where: short stacking energy: -140.804 Base-Backbone interact. energy: 0.005 local terms energy: -136.319790 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -532.705675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.705675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.035552 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.589 local terms energy: -131.401548 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -505.235972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.235972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.989544 (E_RNA) where: Base-Base interactions energy: -390.237 where: short stacking energy: -146.863 Base-Backbone interact. energy: 0.501 local terms energy: -118.252807 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -409.335514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.335514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.689407 (E_RNA) where: Base-Base interactions energy: -304.689 where: short stacking energy: -112.294 Base-Backbone interact. energy: 1.854 local terms energy: -113.854449 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 7.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -414.204811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.204811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.621517 (E_RNA) where: Base-Base interactions energy: -313.246 where: short stacking energy: -109.198 Base-Backbone interact. energy: 3.076 local terms energy: -109.451501 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 5.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -592.436843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.087813 (E_RNA) where: Base-Base interactions energy: -432.115 where: short stacking energy: -163.520 Base-Backbone interact. energy: -1.307 local terms energy: -159.666112 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -600.933480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.933480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.205168 (E_RNA) where: Base-Base interactions energy: -438.062 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.161 local terms energy: -162.982663 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -562.295342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.842192 (E_RNA) where: Base-Base interactions energy: -412.937 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.673 local terms energy: -149.232074 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -543.689556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.689556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.398073 (E_RNA) where: Base-Base interactions energy: -410.934 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.129 local terms energy: -133.853082 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -537.668971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.668971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.367317 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -154.406 Base-Backbone interact. energy: 1.294 local terms energy: -133.384236 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -40.751 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: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -550.928980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.928980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.155098 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -154.108 Base-Backbone interact. energy: 4.746 local terms energy: -134.567332 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -41.532 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: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -525.050860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.050860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.441910 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -150.766 Base-Backbone interact. energy: 1.778 local terms energy: -130.661588 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 3.391 (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: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -504.989706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.989706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.720426 (E_RNA) where: Base-Base interactions energy: -378.651 where: short stacking energy: -137.089 Base-Backbone interact. energy: 1.483 local terms energy: -129.551953 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 1.731 (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: 74 Temperature: 1.300000 Total energy: -424.162009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.162009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.218306 (E_RNA) where: Base-Base interactions energy: -313.800 where: short stacking energy: -119.955 Base-Backbone interact. energy: 0.209 local terms energy: -115.627892 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 5.056 (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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -431.007198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.007198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.967029 (E_RNA) where: Base-Base interactions energy: -327.259 where: short stacking energy: -116.796 Base-Backbone interact. energy: 1.198 local terms energy: -112.906136 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 7.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -593.591961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.591961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.168168 (E_RNA) where: Base-Base interactions energy: -437.487 where: short stacking energy: -165.630 Base-Backbone interact. energy: 0.827 local terms energy: -157.508641 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -604.648827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.648827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.928763 (E_RNA) where: Base-Base interactions energy: -439.744 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.217 local terms energy: -164.968322 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -565.468613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960871 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.174 local terms energy: -142.511984 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -40.448 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -548.676861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.676861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348038 (E_RNA) where: Base-Base interactions energy: -406.662 where: short stacking energy: -151.938 Base-Backbone interact. energy: 1.354 local terms energy: -144.576187 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -550.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.273001 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -145.771 Base-Backbone interact. energy: 0.427 local terms energy: -142.920740 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -42.995 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.475689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.452255 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.270 local terms energy: -127.794954 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -534.437462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.437462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.029413 (E_RNA) where: Base-Base interactions energy: -400.434 where: short stacking energy: -148.848 Base-Backbone interact. energy: 0.817 local terms energy: -135.412463 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -42.827 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -504.835595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.835595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.735195 (E_RNA) where: Base-Base interactions energy: -378.430 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.308 local terms energy: -129.997055 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 3.900 (S_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: 75 Temperature: 1.300000 Total energy: -412.164806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.164806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771676 (E_RNA) where: Base-Base interactions energy: -305.133 where: short stacking energy: -108.119 Base-Backbone interact. energy: 0.595 local terms energy: -113.233458 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. 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: -408.044663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.044663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.641755 (E_RNA) where: Base-Base interactions energy: -304.799 where: short stacking energy: -98.185 Base-Backbone interact. energy: -1.952 local terms energy: -108.890986 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -615.004079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.004079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.393308 (E_RNA) where: Base-Base interactions energy: -450.149 where: short stacking energy: -171.688 Base-Backbone interact. energy: -0.007 local terms energy: -165.236890 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.792209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.792209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.926385 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.365 local terms energy: -153.905722 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -45.953 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -567.453990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.453990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.590505 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -148.291 Base-Backbone interact. energy: -1.156 local terms energy: -147.844913 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -41.767 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: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -544.206064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.206064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.196118 (E_RNA) where: Base-Base interactions energy: -393.605 where: short stacking energy: -146.738 Base-Backbone interact. energy: 0.241 local terms energy: -152.953525 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -34.163 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -551.228771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.228771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934901 (E_RNA) where: Base-Base interactions energy: -408.988 where: short stacking energy: -146.021 Base-Backbone interact. energy: 2.065 local terms energy: -145.012187 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -38.339 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -541.505577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.505577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.328811 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -150.240 Base-Backbone interact. energy: 0.763 local terms energy: -141.375409 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 3.823 (S_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: 76 Temperature: 1.200000 Total energy: -539.405945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.784046 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -153.370 Base-Backbone interact. energy: 1.398 local terms energy: -130.072023 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.389 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: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -502.688499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271275 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -135.724 Base-Backbone interact. energy: 1.849 local terms energy: -133.695427 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 4.583 (S_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: -411.154102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.154102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.595236 (E_RNA) where: Base-Base interactions energy: -305.437 where: short stacking energy: -115.986 Base-Backbone interact. energy: -0.771 local terms energy: -115.606557 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -25.550 Dist. restrs. and SS energy: 9.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -397.637404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.637404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.201766 (E_RNA) where: Base-Base interactions energy: -307.493 where: short stacking energy: -106.526 Base-Backbone interact. energy: -1.422 local terms energy: -102.286829 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 13.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -609.487892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.487892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.652010 (E_RNA) where: Base-Base interactions energy: -449.769 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.212 local terms energy: -159.670196 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -48.523 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -589.518748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.748113 (E_RNA) where: Base-Base interactions energy: -437.922 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.310 local terms energy: -151.516064 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -43.722 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -561.912087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.912087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.140868 (E_RNA) where: Base-Base interactions energy: -416.612 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.379 local terms energy: -145.149628 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -546.039282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.039282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.967220 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -145.357 Base-Backbone interact. energy: 0.695 local terms energy: -138.541759 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -545.043203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.043203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.414434 (E_RNA) where: Base-Base interactions energy: -406.457 where: short stacking energy: -147.274 Base-Backbone interact. energy: -0.964 local terms energy: -137.993782 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -39.771 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: 7 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -529.099399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.099399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.773546 (E_RNA) where: Base-Base interactions energy: -402.494 where: short stacking energy: -149.472 Base-Backbone interact. energy: 0.979 local terms energy: -128.258532 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -533.030354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.030354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.860910 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -149.889 Base-Backbone interact. energy: -0.243 local terms energy: -143.536061 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 2.831 (S_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: 77 Temperature: 1.250000 Total energy: -500.699889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.699889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.137438 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -137.542 Base-Backbone interact. energy: 5.602 local terms energy: -137.644747 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 2.438 (S_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: -410.040372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.040372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.313248 (E_RNA) where: Base-Base interactions energy: -303.700 where: short stacking energy: -108.789 Base-Backbone interact. energy: 1.215 local terms energy: -115.828748 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -414.934394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.934394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.102973 (E_RNA) where: Base-Base interactions energy: -301.877 where: short stacking energy: -109.842 Base-Backbone interact. energy: 2.245 local terms energy: -123.598230 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -607.830949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.830949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305825 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.002 local terms energy: -161.650738 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.122 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: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -583.285553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.285553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.465883 (E_RNA) where: Base-Base interactions energy: -436.128 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.083 local terms energy: -147.254788 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.782 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -563.598641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.135395 (E_RNA) where: Base-Base interactions energy: -412.170 where: short stacking energy: -152.829 Base-Backbone interact. energy: 1.291 local terms energy: -153.256348 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -40.722 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -538.179853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.179853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968478 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.444 local terms energy: -140.953784 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -537.489281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.489281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.776809 (E_RNA) where: Base-Base interactions energy: -392.563 where: short stacking energy: -142.968 Base-Backbone interact. energy: -0.034 local terms energy: -146.179463 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -39.775 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -530.940151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.527990 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -146.905 Base-Backbone interact. energy: -0.233 local terms energy: -132.563840 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.857 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: 78 Temperature: 1.200000 Total energy: -534.126447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.126447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957376 (E_RNA) where: Base-Base interactions energy: -403.517 where: short stacking energy: -144.443 Base-Backbone interact. energy: 2.481 local terms energy: -135.921553 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 2.831 (S_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: 78 Temperature: 1.250000 Total energy: -511.169902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.169902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.774859 (E_RNA) where: Base-Base interactions energy: -388.711 where: short stacking energy: -136.922 Base-Backbone interact. energy: 2.730 local terms energy: -125.793374 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -39.740 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: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -407.642487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.642487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.781597 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -117.302 Base-Backbone interact. energy: 1.753 local terms energy: -103.951886 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -388.887435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.887435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.963694 (E_RNA) where: Base-Base interactions energy: -283.769 where: short stacking energy: -97.008 Base-Backbone interact. energy: 1.483 local terms energy: -113.789936 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -608.671285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.741389 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.122 local terms energy: -158.223675 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.796 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: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -585.423589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.423589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.596298 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.144 local terms energy: -153.626694 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -44.268 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -552.002484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.407669 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -143.295 Base-Backbone interact. energy: -2.726 local terms energy: -141.227988 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -38.044 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -535.171760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.171760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.636079 (E_RNA) where: Base-Base interactions energy: -387.611 where: short stacking energy: -138.519 Base-Backbone interact. energy: 0.485 local terms energy: -150.509932 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 2.464 (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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -549.941650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275291 (E_RNA) where: Base-Base interactions energy: -406.201 where: short stacking energy: -147.330 Base-Backbone interact. energy: -0.714 local terms energy: -143.360317 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -39.207 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -548.204903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.204903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097817 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -158.223 Base-Backbone interact. energy: -1.276 local terms energy: -137.781657 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 3.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -535.040272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.040272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825184 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -148.300 Base-Backbone interact. energy: 1.685 local terms energy: -129.847505 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -521.826003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.826003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.944231 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -146.264 Base-Backbone interact. energy: 0.546 local terms energy: -132.082900 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -413.528643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.528643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.791722 (E_RNA) where: Base-Base interactions energy: -328.072 where: short stacking energy: -117.077 Base-Backbone interact. energy: 1.485 local terms energy: -92.205096 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. 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: -378.308235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.308235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.212064 (E_RNA) where: Base-Base interactions energy: -284.606 where: short stacking energy: -105.046 Base-Backbone interact. energy: -0.936 local terms energy: -106.670795 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 13.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -598.720756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.720756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933082 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -162.239 Base-Backbone interact. energy: -0.253 local terms energy: -166.426280 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -44.384 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: 80 Temperature: 0.950000 Total energy: -604.682989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.682989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.541413 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.292 local terms energy: -166.338592 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -560.026016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.399865 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.453 local terms energy: -146.488763 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -42.713 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -527.304449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.814776 (E_RNA) where: Base-Base interactions energy: -394.042 where: short stacking energy: -145.067 Base-Backbone interact. energy: 0.108 local terms energy: -134.665324 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -557.598854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.598854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223384 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -156.182 Base-Backbone interact. energy: -0.418 local terms energy: -136.074440 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -44.284 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -536.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.684250 (E_RNA) where: Base-Base interactions energy: -396.777 where: short stacking energy: -144.764 Base-Backbone interact. energy: 3.824 local terms energy: -143.731085 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -40.981 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: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -522.421987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.421987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.206106 (E_RNA) where: Base-Base interactions energy: -385.207 where: short stacking energy: -139.729 Base-Backbone interact. energy: 0.172 local terms energy: -139.170755 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 1.784 (S_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: 80 Temperature: 1.250000 Total energy: -514.035407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.475822 (E_RNA) where: Base-Base interactions energy: -377.941 where: short stacking energy: -137.863 Base-Backbone interact. energy: 2.163 local terms energy: -141.697490 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -416.652416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.652416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.699487 (E_RNA) where: Base-Base interactions energy: -334.103 where: short stacking energy: -110.414 Base-Backbone interact. energy: -0.090 local terms energy: -87.506037 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. 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: -399.536733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.536733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.082026 (E_RNA) where: Base-Base interactions energy: -311.043 where: short stacking energy: -115.126 Base-Backbone interact. energy: 1.149 local terms energy: -104.187780 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -24.402 Dist. restrs. and SS energy: 14.545 (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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -595.631111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.860660 (E_RNA) where: Base-Base interactions energy: -439.816 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.346 local terms energy: -155.698513 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -604.037205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.037205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.236768 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.008 local terms energy: -162.982392 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -567.915515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.915515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.411073 (E_RNA) where: Base-Base interactions energy: -423.637 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.437 local terms energy: -144.337247 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -45.190 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: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -576.996978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.996978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.140736 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.443 local terms energy: -139.036448 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -44.819 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -529.404370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.404370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.773052 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.427 local terms energy: -135.458394 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -541.308036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.308036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009243 (E_RNA) where: Base-Base interactions energy: -400.066 where: short stacking energy: -142.362 Base-Backbone interact. energy: 0.709 local terms energy: -143.652133 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -42.324 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -527.448355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.448355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.390083 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -142.027 Base-Backbone interact. energy: 0.617 local terms energy: -138.638163 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 3.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -518.416224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.416224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.038463 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -136.707 Base-Backbone interact. energy: 0.768 local terms energy: -130.975712 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -41.280 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: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -429.543973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.543973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.141305 (E_RNA) where: Base-Base interactions energy: -325.084 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.585 local terms energy: -114.472206 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 10.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -444.310616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.310616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.024159 (E_RNA) where: Base-Base interactions energy: -332.872 where: short stacking energy: -119.552 Base-Backbone interact. energy: 6.475 local terms energy: -122.626896 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -616.113212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.113212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.449546 (E_RNA) where: Base-Base interactions energy: -447.969 where: short stacking energy: -171.419 Base-Backbone interact. energy: -0.042 local terms energy: -168.438027 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -52.136 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -584.573524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.573524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008442 (E_RNA) where: Base-Base interactions energy: -431.927 where: short stacking energy: -161.778 Base-Backbone interact. energy: -0.252 local terms energy: -152.829019 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -45.033 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: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -578.150679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.150679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.503655 (E_RNA) where: Base-Base interactions energy: -433.891 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.002 local terms energy: -144.610989 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -46.447 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -562.320326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.803487 (E_RNA) where: Base-Base interactions energy: -415.949 where: short stacking energy: -149.231 Base-Backbone interact. energy: 1.734 local terms energy: -148.588196 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -41.343 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: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -538.006884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.497520 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -144.200 Base-Backbone interact. energy: 0.164 local terms energy: -133.496847 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -524.498312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.498312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.883723 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.723 local terms energy: -126.630394 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -541.025714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.025714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544695 (E_RNA) where: Base-Base interactions energy: -400.504 where: short stacking energy: -149.619 Base-Backbone interact. energy: 0.096 local terms energy: -141.137026 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -41.301 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: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -518.640067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.640067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.455899 (E_RNA) where: Base-Base interactions energy: -386.677 where: short stacking energy: -139.674 Base-Backbone interact. energy: -0.478 local terms energy: -132.300966 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -37.332 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: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -450.588069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.588069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.702343 (E_RNA) where: Base-Base interactions energy: -340.208 where: short stacking energy: -123.731 Base-Backbone interact. energy: -0.736 local terms energy: -113.757803 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -406.670825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.670825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.422139 (E_RNA) where: Base-Base interactions energy: -303.525 where: short stacking energy: -98.521 Base-Backbone interact. energy: 2.864 local terms energy: -110.760469 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -19.447 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -607.147558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.450684 (E_RNA) where: Base-Base interactions energy: -441.499 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.001 local terms energy: -165.951294 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.331 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: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -582.415698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.843381 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.621 local terms energy: -151.092066 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -44.225 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -571.513951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.943434 (E_RNA) where: Base-Base interactions energy: -427.541 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.601 local terms energy: -143.801300 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -537.487443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.487443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028903 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.212 local terms energy: -132.931794 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -538.465955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.465955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421075 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -140.874 Base-Backbone interact. energy: 0.509 local terms energy: -148.778082 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.955 (S_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: 83 Temperature: 1.150000 Total energy: -528.962622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.284571 (E_RNA) where: Base-Base interactions energy: -399.768 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.430 local terms energy: -129.994208 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -521.116868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054553 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -138.557 Base-Backbone interact. energy: 0.840 local terms energy: -126.656986 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -38.861 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -515.628708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.628708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.017476 (E_RNA) where: Base-Base interactions energy: -388.430 where: short stacking energy: -143.180 Base-Backbone interact. energy: 1.998 local terms energy: -129.585410 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -37.397 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -440.290633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.290633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.503732 (E_RNA) where: Base-Base interactions energy: -333.949 where: short stacking energy: -122.247 Base-Backbone interact. energy: 0.836 local terms energy: -117.390401 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -408.990510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.990510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.854624 (E_RNA) where: Base-Base interactions energy: -308.033 where: short stacking energy: -110.979 Base-Backbone interact. energy: 1.159 local terms energy: -108.981011 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -611.337958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.337958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.810730 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.001 local terms energy: -160.213366 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -583.387960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.387960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.773964 (E_RNA) where: Base-Base interactions energy: -432.899 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.858 local terms energy: -150.017120 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -575.255589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563951 (E_RNA) where: Base-Base interactions energy: -430.749 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.424 local terms energy: -144.391272 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -42.762 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: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -554.338855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.338855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.495005 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -145.145 Base-Backbone interact. energy: 0.363 local terms energy: -144.772592 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -533.903697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.903697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.620843 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -150.120 Base-Backbone interact. energy: 0.877 local terms energy: -135.813803 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -523.116645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.116645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752708 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -140.123 Base-Backbone interact. energy: -0.551 local terms energy: -131.196673 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -35.838 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: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -523.219361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.219361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.392868 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -144.867 Base-Backbone interact. energy: 4.744 local terms energy: -132.268915 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -515.572602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.572602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.069138 (E_RNA) where: Base-Base interactions energy: -389.917 where: short stacking energy: -140.029 Base-Backbone interact. energy: -1.131 local terms energy: -125.020228 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -38.882 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: 84 Temperature: 1.300000 Total energy: -452.594977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.594977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.203554 (E_RNA) where: Base-Base interactions energy: -339.288 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.346 local terms energy: -114.570011 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 1.609 (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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -411.198823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.198823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.360269 (E_RNA) where: Base-Base interactions energy: -325.564 where: short stacking energy: -111.067 Base-Backbone interact. energy: 0.954 local terms energy: -91.750279 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -619.008980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.008980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.440472 (E_RNA) where: Base-Base interactions energy: -454.451 where: short stacking energy: -175.900 Base-Backbone interact. energy: -0.006 local terms energy: -164.982967 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -578.353730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.353730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574367 (E_RNA) where: Base-Base interactions energy: -428.521 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.280 local terms energy: -149.772566 where: bonds (distance) C4'-P energy: -32.689 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -42.983 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -569.006769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.006769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715417 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.229 local terms energy: -141.032905 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -545.578028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.578028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266115 (E_RNA) where: Base-Base interactions energy: -408.920 where: short stacking energy: -152.411 Base-Backbone interact. energy: 2.909 local terms energy: -140.255433 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -38.537 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: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -535.696506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519152 (E_RNA) where: Base-Base interactions energy: -398.761 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.511 local terms energy: -137.247124 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -40.916 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: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -537.250902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.250902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.470054 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -141.686 Base-Backbone interact. energy: -0.532 local terms energy: -142.886997 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -38.121 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -516.431671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.431671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557647 (E_RNA) where: Base-Base interactions energy: -385.107 where: short stacking energy: -135.000 Base-Backbone interact. energy: -0.148 local terms energy: -133.303072 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 2.126 (S_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: 85 Temperature: 1.250000 Total energy: -480.285774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.285774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.357805 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -129.529 Base-Backbone interact. energy: 0.814 local terms energy: -112.265871 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -33.899 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: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -510.228586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.228586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.036221 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -136.672 Base-Backbone interact. energy: 0.059 local terms energy: -134.395139 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.808 (S_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: 85 Temperature: 1.350000 Total energy: -409.953426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.953426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.833625 (E_RNA) where: Base-Base interactions energy: -296.182 where: short stacking energy: -114.957 Base-Backbone interact. energy: 1.230 local terms energy: -124.881775 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 9.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -618.348914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.348914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.543794 (E_RNA) where: Base-Base interactions energy: -446.022 where: short stacking energy: -171.664 Base-Backbone interact. energy: -0.000 local terms energy: -172.521790 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -52.255 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -577.156154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.156154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.694784 (E_RNA) where: Base-Base interactions energy: -426.865 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.379 local terms energy: -150.451570 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -44.997 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: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -575.590316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.133927 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.135 local terms energy: -151.144654 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -43.753 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -553.953117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.953117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.450503 (E_RNA) where: Base-Base interactions energy: -413.319 where: short stacking energy: -146.818 Base-Backbone interact. energy: -0.291 local terms energy: -140.840919 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -39.169 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -529.582739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288291 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -136.116 Base-Backbone interact. energy: 1.119 local terms energy: -140.570816 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -40.496 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -531.022268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.022268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548919 (E_RNA) where: Base-Base interactions energy: -398.149 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.092 local terms energy: -133.307878 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -518.975364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.975364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.122013 (E_RNA) where: Base-Base interactions energy: -388.824 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.441 local terms energy: -130.857379 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -470.289767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.289767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.790780 (E_RNA) where: Base-Base interactions energy: -357.038 where: short stacking energy: -120.081 Base-Backbone interact. energy: 0.028 local terms energy: -114.781477 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -26.246 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: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -517.355762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.355762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.714932 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -143.749 Base-Backbone interact. energy: 1.246 local terms energy: -113.385574 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -36.266 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: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -431.415630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.415630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.623088 (E_RNA) where: Base-Base interactions energy: -325.051 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.573 local terms energy: -112.998757 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -26.153 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -614.739852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.739852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.940151 (E_RNA) where: Base-Base interactions energy: -446.119 where: short stacking energy: -170.968 Base-Backbone interact. energy: -0.413 local terms energy: -168.408749 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -49.165 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -572.540848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.540848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.999620 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -160.677 Base-Backbone interact. energy: -1.283 local terms energy: -136.976520 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -583.564869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.727454 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.269 local terms energy: -153.703823 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -549.219876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.219876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.676190 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -148.829 Base-Backbone interact. energy: 0.766 local terms energy: -151.474826 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 1.456 (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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -534.734946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.734946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.554928 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -137.568 Base-Backbone interact. energy: 2.722 local terms energy: -138.471521 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -36.118 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -531.310930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.310930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417434 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -139.470 Base-Backbone interact. energy: -1.078 local terms energy: -143.293182 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 2.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -531.629274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.629274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.574887 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -143.248 Base-Backbone interact. energy: 1.456 local terms energy: -137.053333 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -518.306302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.306302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.077427 (E_RNA) where: Base-Base interactions energy: -391.957 where: short stacking energy: -142.377 Base-Backbone interact. energy: 0.267 local terms energy: -129.387861 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.771 (S_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: -459.322227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.322227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710566 (E_RNA) where: Base-Base interactions energy: -336.358 where: short stacking energy: -117.325 Base-Backbone interact. energy: 1.350 local terms energy: -125.702562 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -424.395926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.395926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.683655 (E_RNA) where: Base-Base interactions energy: -318.505 where: short stacking energy: -103.644 Base-Backbone interact. energy: 0.161 local terms energy: -110.339639 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -610.645623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.645623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.757378 (E_RNA) where: Base-Base interactions energy: -451.467 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.293 local terms energy: -158.997588 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -51.390 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: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -572.860465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.860465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150812 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.265 local terms energy: -146.996959 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -45.160 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: 3, replica: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -555.327903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.327903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990319 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.957 local terms energy: -146.106926 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -38.308 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: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -571.168332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.168332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547490 (E_RNA) where: Base-Base interactions energy: -432.867 where: short stacking energy: -162.921 Base-Backbone interact. energy: 0.846 local terms energy: -139.526701 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -44.705 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: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -534.340678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.340678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.799887 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -143.747 Base-Backbone interact. energy: -0.093 local terms energy: -136.539642 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -546.579510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.579510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134066 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.950 local terms energy: -126.941085 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -531.981206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.579948 (E_RNA) where: Base-Base interactions energy: -387.010 where: short stacking energy: -146.995 Base-Backbone interact. energy: 2.530 local terms energy: -149.099655 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -489.218045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.868771 (E_RNA) where: Base-Base interactions energy: -363.702 where: short stacking energy: -142.979 Base-Backbone interact. energy: 2.012 local terms energy: -134.179375 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 6.651 (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: 88 Temperature: 1.300000 Total energy: -419.363093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.363093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.137415 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -111.810 Base-Backbone interact. energy: 2.390 local terms energy: -105.441736 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -440.976144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.976144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.410956 (E_RNA) where: Base-Base interactions energy: -326.578 where: short stacking energy: -125.653 Base-Backbone interact. energy: 0.257 local terms energy: -122.089755 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 7.435 (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: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -612.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.282159 (E_RNA) where: Base-Base interactions energy: -448.328 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.000 local terms energy: -163.953980 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -49.175 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: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -581.813312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.813312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179435 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -160.621 Base-Backbone interact. energy: -1.031 local terms energy: -157.368919 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -43.190 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: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -556.799258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.353261 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -146.902 Base-Backbone interact. energy: -1.005 local terms energy: -152.754852 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -38.763 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: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -555.275997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.275997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.619033 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.405 local terms energy: -138.206643 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -543.482558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.482558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.414540 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -148.269 Base-Backbone interact. energy: -0.413 local terms energy: -147.484994 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -40.256 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -547.159397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.159397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.832243 (E_RNA) where: Base-Base interactions energy: -410.289 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.804 local terms energy: -136.738931 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -532.310829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.310829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.517223 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -142.191 Base-Backbone interact. energy: -1.130 local terms energy: -135.107147 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.637 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: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -501.887613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.887613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549607 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.846 local terms energy: -138.349706 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -426.862876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.862876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.743047 (E_RNA) where: Base-Base interactions energy: -320.620 where: short stacking energy: -110.720 Base-Backbone interact. energy: 2.479 local terms energy: -111.602026 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -459.420831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.420831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.045277 (E_RNA) where: Base-Base interactions energy: -340.851 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.109 local terms energy: -122.085143 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -29.097 Dist. restrs. and SS energy: 3.624 (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: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -614.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.179115 (E_RNA) where: Base-Base interactions energy: -456.789 where: short stacking energy: -173.848 Base-Backbone interact. energy: -0.157 local terms energy: -157.233146 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -570.414135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076948 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -162.413 Base-Backbone interact. energy: 1.049 local terms energy: -149.762255 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -44.772 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: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -562.759902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.759902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939781 (E_RNA) where: Base-Base interactions energy: -423.329 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.013 local terms energy: -139.597937 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -43.683 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -543.202568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624148 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.234 local terms energy: -141.417329 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -545.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625194 (E_RNA) where: Base-Base interactions energy: -400.693 where: short stacking energy: -143.249 Base-Backbone interact. energy: -0.190 local terms energy: -145.742959 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -543.691316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655951 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.112 local terms energy: -137.981838 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -536.969688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.969688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.455944 (E_RNA) where: Base-Base interactions energy: -394.135 where: short stacking energy: -145.963 Base-Backbone interact. energy: -1.005 local terms energy: -142.316199 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -496.704490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.704490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.465827 (E_RNA) where: Base-Base interactions energy: -375.108 where: short stacking energy: -136.435 Base-Backbone interact. energy: -0.400 local terms energy: -123.958172 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -456.731076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.731076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.724656 (E_RNA) where: Base-Base interactions energy: -346.095 where: short stacking energy: -123.865 Base-Backbone interact. energy: 0.131 local terms energy: -114.760224 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 3.994 (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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -437.376805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.376805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.349117 (E_RNA) where: Base-Base interactions energy: -318.720 where: short stacking energy: -109.143 Base-Backbone interact. energy: 0.045 local terms energy: -122.673878 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -601.661778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.661778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147821 (E_RNA) where: Base-Base interactions energy: -440.254 where: short stacking energy: -161.864 Base-Backbone interact. energy: -0.000 local terms energy: -161.893211 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -568.588661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.588661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.396823 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.036 local terms energy: -155.199912 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -565.132401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.378001 (E_RNA) where: Base-Base interactions energy: -426.272 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.398 local terms energy: -138.708518 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -46.789 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -550.257738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.257738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458022 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -148.870 Base-Backbone interact. energy: 2.664 local terms energy: -148.869280 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -41.650 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -532.832740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.832740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.339634 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -151.065 Base-Backbone interact. energy: 1.598 local terms energy: -138.700077 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -35.971 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: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -528.409314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.409314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793248 (E_RNA) where: Base-Base interactions energy: -391.404 where: short stacking energy: -138.509 Base-Backbone interact. energy: -1.489 local terms energy: -135.900122 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -519.048767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.048767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.755162 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.062 local terms energy: -138.591471 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.706 (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: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -503.108232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.108232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.691438 (E_RNA) where: Base-Base interactions energy: -377.263 where: short stacking energy: -131.812 Base-Backbone interact. energy: 0.880 local terms energy: -131.308305 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 4.583 (S_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: 91 Temperature: 1.300000 Total energy: -478.149446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.096629 (E_RNA) where: Base-Base interactions energy: -353.598 where: short stacking energy: -128.135 Base-Backbone interact. energy: -0.550 local terms energy: -125.948443 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 1.947 (S_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: 91 Temperature: 1.350000 Total energy: -430.139924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.139924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.862875 (E_RNA) where: Base-Base interactions energy: -325.492 where: short stacking energy: -110.583 Base-Backbone interact. energy: 1.141 local terms energy: -109.511545 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 3.723 (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: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -612.168896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.168896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.300283 (E_RNA) where: Base-Base interactions energy: -441.477 where: short stacking energy: -169.896 Base-Backbone interact. energy: -0.005 local terms energy: -170.818450 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -51.305 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -581.688547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.688547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.997789 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.106 local terms energy: -145.190313 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -47.272 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: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -572.626562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.626562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942850 (E_RNA) where: Base-Base interactions energy: -429.958 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.560 local terms energy: -142.424558 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.267 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -541.767737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.767737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964993 (E_RNA) where: Base-Base interactions energy: -396.033 where: short stacking energy: -138.814 Base-Backbone interact. energy: 1.713 local terms energy: -150.644117 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -41.192 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: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -545.580857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.580857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335648 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.566 local terms energy: -128.436872 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -39.964 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -535.136244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.136244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.555077 (E_RNA) where: Base-Base interactions energy: -391.887 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.437 local terms energy: -144.230130 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -517.926126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.926126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108748 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -137.182 Base-Backbone interact. energy: -0.228 local terms energy: -146.097711 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -520.193390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.193390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.283052 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -143.231 Base-Backbone interact. energy: -0.701 local terms energy: -133.773642 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -482.099497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.099497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.589416 (E_RNA) where: Base-Base interactions energy: -359.691 where: short stacking energy: -137.732 Base-Backbone interact. energy: -0.687 local terms energy: -126.211706 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 4.490 (S_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: 92 Temperature: 1.350000 Total energy: -427.329616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.329616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.974086 (E_RNA) where: Base-Base interactions energy: -332.076 where: short stacking energy: -119.969 Base-Backbone interact. energy: 7.992 local terms energy: -119.890093 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 16.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -608.693593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.693593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.082584 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.004 local terms energy: -167.425550 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -582.240740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.240740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.422791 (E_RNA) where: Base-Base interactions energy: -437.176 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.137 local terms energy: -145.109503 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.775099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.153628 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -166.209 Base-Backbone interact. energy: -0.647 local terms energy: -142.802131 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -46.161 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -567.072044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.347207 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -160.328 Base-Backbone interact. energy: 0.103 local terms energy: -144.677994 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -535.286819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.286819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.886531 (E_RNA) where: Base-Base interactions energy: -399.366 where: short stacking energy: -140.970 Base-Backbone interact. energy: 1.980 local terms energy: -138.501060 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -37.353 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -532.296757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.296757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.240792 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -148.310 Base-Backbone interact. energy: -2.104 local terms energy: -144.636682 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 1.944 (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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -530.371322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.371322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153284 (E_RNA) where: Base-Base interactions energy: -392.287 where: short stacking energy: -150.638 Base-Backbone interact. energy: 0.339 local terms energy: -140.205156 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -39.391 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -521.869163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.869163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.320048 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -143.962 Base-Backbone interact. energy: -0.368 local terms energy: -122.809406 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -40.039 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -475.992436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.992436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.221423 (E_RNA) where: Base-Base interactions energy: -357.896 where: short stacking energy: -129.182 Base-Backbone interact. energy: -0.136 local terms energy: -120.189280 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -31.305 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: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -426.015181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.015181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.473223 (E_RNA) where: Base-Base interactions energy: -325.566 where: short stacking energy: -108.072 Base-Backbone interact. energy: 2.989 local terms energy: -108.895840 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -27.440 Dist. restrs. and SS energy: 5.458 (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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -615.176541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.176541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.271665 (E_RNA) where: Base-Base interactions energy: -452.606 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.005 local terms energy: -162.660463 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.871 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: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -583.059052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.059052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597798 (E_RNA) where: Base-Base interactions energy: -433.918 where: short stacking energy: -161.652 Base-Backbone interact. energy: 1.009 local terms energy: -150.688075 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -47.916 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -575.660985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.966678 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -166.666 Base-Backbone interact. energy: 0.749 local terms energy: -143.844736 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -561.251704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.251704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839709 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.324 local terms energy: -143.136278 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -42.151 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: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -540.343873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.343873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.083532 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -144.865 Base-Backbone interact. energy: 0.171 local terms energy: -138.960755 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -40.907 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: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -539.852664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.852664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294285 (E_RNA) where: Base-Base interactions energy: -402.843 where: short stacking energy: -146.237 Base-Backbone interact. energy: -0.245 local terms energy: -141.206477 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.226 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: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -516.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.965739 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -138.273 Base-Backbone interact. energy: -1.229 local terms energy: -131.805926 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 1.429 (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: 94 Temperature: 1.250000 Total energy: -521.629513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.848129 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -141.839 Base-Backbone interact. energy: 0.998 local terms energy: -134.207368 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -39.154 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -479.889652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.889652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.325017 (E_RNA) where: Base-Base interactions energy: -365.367 where: short stacking energy: -132.919 Base-Backbone interact. energy: 1.688 local terms energy: -117.646256 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 1.435 (S_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: 94 Temperature: 1.350000 Total energy: -439.459577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.459577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.902339 (E_RNA) where: Base-Base interactions energy: -343.337 where: short stacking energy: -116.279 Base-Backbone interact. energy: 5.542 local terms energy: -106.106923 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -611.410673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.410673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.525715 (E_RNA) where: Base-Base interactions energy: -447.045 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.021 local terms energy: -164.459420 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -593.098907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.329858 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.139 local terms energy: -161.963099 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -575.586559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907534 (E_RNA) where: Base-Base interactions energy: -426.392 where: short stacking energy: -160.392 Base-Backbone interact. energy: 1.709 local terms energy: -151.225395 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -564.215321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.662624 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.700 local terms energy: -140.094165 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -555.076881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140923 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -157.749 Base-Backbone interact. energy: 0.586 local terms energy: -144.609970 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -41.914 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: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -524.303850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.571630 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -139.858 Base-Backbone interact. energy: 1.222 local terms energy: -133.923924 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -38.999 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -513.792499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.792499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119191 (E_RNA) where: Base-Base interactions energy: -381.399 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.010 local terms energy: -135.710194 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -505.031053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.031053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.058858 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -139.033 Base-Backbone interact. energy: -1.278 local terms energy: -131.997546 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 2.028 (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: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -465.661045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.661045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.134948 (E_RNA) where: Base-Base interactions energy: -350.815 where: short stacking energy: -126.689 Base-Backbone interact. energy: 0.061 local terms energy: -118.381194 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 3.474 (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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -437.592742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.592742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.354636 (E_RNA) where: Base-Base interactions energy: -332.623 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.035 local terms energy: -108.696980 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -614.634789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.634789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.773885 (E_RNA) where: Base-Base interactions energy: -451.221 where: short stacking energy: -171.189 Base-Backbone interact. energy: -0.496 local terms energy: -163.057395 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -52.181 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -593.682737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.682737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.068723 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.248 local terms energy: -154.572729 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -574.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.473746 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.284 local terms energy: -147.630694 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -567.812953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.214923 (E_RNA) where: Base-Base interactions energy: -424.566 where: short stacking energy: -151.863 Base-Backbone interact. energy: 4.832 local terms energy: -148.480430 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -42.801 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -548.100777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.100777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203427 (E_RNA) where: Base-Base interactions energy: -406.109 where: short stacking energy: -142.318 Base-Backbone interact. energy: -0.790 local terms energy: -142.304356 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -538.326664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.018618 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -142.274 Base-Backbone interact. energy: 2.817 local terms energy: -140.345530 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -526.297200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.297200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.905425 (E_RNA) where: Base-Base interactions energy: -389.435 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.964 local terms energy: -136.506823 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -39.599 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: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -507.543261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.543261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752567 (E_RNA) where: Base-Base interactions energy: -374.317 where: short stacking energy: -139.380 Base-Backbone interact. energy: 1.812 local terms energy: -136.246957 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 1.209 (S_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: 96 Temperature: 1.300000 Total energy: -465.981839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.981839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.410699 (E_RNA) where: Base-Base interactions energy: -342.145 where: short stacking energy: -110.403 Base-Backbone interact. energy: 1.218 local terms energy: -128.483772 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 3.429 (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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -429.823574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.823574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.772316 (E_RNA) where: Base-Base interactions energy: -326.094 where: short stacking energy: -108.949 Base-Backbone interact. energy: 0.050 local terms energy: -108.728240 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -610.276494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.276494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.665764 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -170.364 Base-Backbone interact. energy: -0.578 local terms energy: -164.945302 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -591.226848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.596083 (E_RNA) where: Base-Base interactions energy: -440.863 where: short stacking energy: -164.058 Base-Backbone interact. energy: -0.003 local terms energy: -150.730508 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -576.866616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.866616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.977813 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.394 local terms energy: -137.376331 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -564.133794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.133794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.625098 (E_RNA) where: Base-Base interactions energy: -418.367 where: short stacking energy: -154.467 Base-Backbone interact. energy: 1.691 local terms energy: -147.949290 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.248 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: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -551.231127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858759 (E_RNA) where: Base-Base interactions energy: -410.437 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.595 local terms energy: -140.826258 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -39.076 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: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -531.192525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.192525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.866788 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -140.063 Base-Backbone interact. energy: 0.249 local terms energy: -134.781150 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -531.272678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.272678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.779573 (E_RNA) where: Base-Base interactions energy: -401.097 where: short stacking energy: -140.951 Base-Backbone interact. energy: 1.318 local terms energy: -132.001100 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.706 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: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -473.482523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.482523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.876801 (E_RNA) where: Base-Base interactions energy: -362.098 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.438 local terms energy: -114.341275 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 3.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -492.422665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.422665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.209556 (E_RNA) where: Base-Base interactions energy: -375.175 where: short stacking energy: -138.420 Base-Backbone interact. energy: 0.124 local terms energy: -120.158571 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -421.482196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.482196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.232446 (E_RNA) where: Base-Base interactions energy: -328.543 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.280 local terms energy: -104.408991 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 11.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -613.455989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.455989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.766347 (E_RNA) where: Base-Base interactions energy: -451.721 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.165 local terms energy: -161.880058 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -589.452972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.452972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679518 (E_RNA) where: Base-Base interactions energy: -436.425 where: short stacking energy: -162.857 Base-Backbone interact. energy: -0.057 local terms energy: -155.776500 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -568.451263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.451263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022111 (E_RNA) where: Base-Base interactions energy: -425.615 where: short stacking energy: -156.146 Base-Backbone interact. energy: 1.794 local terms energy: -147.084461 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.884 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -572.079881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.079881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.288249 (E_RNA) where: Base-Base interactions energy: -422.679 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.537 local terms energy: -149.071859 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -46.024 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -550.222585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.222585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.968224 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -149.658 Base-Backbone interact. energy: 0.062 local terms energy: -145.720423 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -38.770 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -531.231047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.752277 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -150.787 Base-Backbone interact. energy: -0.151 local terms energy: -135.683764 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.266 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.283569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.283569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.193681 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -141.403 Base-Backbone interact. energy: 0.509 local terms energy: -131.616085 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 2.910 (S_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: 98 Temperature: 1.250000 Total energy: -483.157395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.157395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.231492 (E_RNA) where: Base-Base interactions energy: -363.213 where: short stacking energy: -133.611 Base-Backbone interact. energy: 0.345 local terms energy: -126.364133 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -500.746879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.746879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.415708 (E_RNA) where: Base-Base interactions energy: -369.013 where: short stacking energy: -140.623 Base-Backbone interact. energy: -0.011 local terms energy: -132.391326 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -36.128 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: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -434.930334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.930334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.309123 (E_RNA) where: Base-Base interactions energy: -337.449 where: short stacking energy: -124.965 Base-Backbone interact. energy: 5.130 local terms energy: -105.989622 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -23.035 Dist. restrs. and SS energy: 3.379 (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: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -611.958244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.958244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.075316 (E_RNA) where: Base-Base interactions energy: -441.545 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.044 local terms energy: -170.486750 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -50.400 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -598.060089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.060089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.377155 (E_RNA) where: Base-Base interactions energy: -439.468 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.001 local terms energy: -160.415930 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -567.631783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.631783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944348 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.136 local terms energy: -146.318790 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -573.917618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.917618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.297301 (E_RNA) where: Base-Base interactions energy: -429.889 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.211 local terms energy: -144.197517 where: bonds (distance) C4'-P energy: -27.578 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -543.662559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.911672 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.422 local terms energy: -142.859650 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -537.345604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.345604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.662259 (E_RNA) where: Base-Base interactions energy: -396.283 where: short stacking energy: -141.868 Base-Backbone interact. energy: -0.177 local terms energy: -141.202714 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -529.562261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.393367 (E_RNA) where: Base-Base interactions energy: -400.875 where: short stacking energy: -142.441 Base-Backbone interact. energy: -1.346 local terms energy: -129.171895 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 1.831 (S_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: 99 Temperature: 1.250000 Total energy: -510.308322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.308322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.551440 (E_RNA) where: Base-Base interactions energy: -375.478 where: short stacking energy: -135.132 Base-Backbone interact. energy: 2.480 local terms energy: -141.553817 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 4.243 (S_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: 99 Temperature: 1.300000 Total energy: -461.765041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.765041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.078093 (E_RNA) where: Base-Base interactions energy: -344.964 where: short stacking energy: -134.285 Base-Backbone interact. energy: 2.206 local terms energy: -122.320800 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 3.313 (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: 99 Temperature: 1.350000 Total energy: -414.988963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.988963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.580425 (E_RNA) where: Base-Base interactions energy: -311.728 where: short stacking energy: -110.569 Base-Backbone interact. energy: 3.200 local terms energy: -110.052331 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 3.591 (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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -607.066541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.066541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.138072 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.002 local terms energy: -161.107018 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -611.104338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.104338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.667593 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -169.003768 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -567.119794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.119794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.216118 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -159.120 Base-Backbone interact. energy: 1.195 local terms energy: -152.576854 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -573.032726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.113781 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.491 local terms energy: -146.930680 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -45.559 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: 5, replica: 1 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -531.851426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831822 (E_RNA) where: Base-Base interactions energy: -393.636 where: short stacking energy: -147.287 Base-Backbone interact. energy: -0.781 local terms energy: -138.414123 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -38.441 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: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -528.966882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.966882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837992 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -138.109 Base-Backbone interact. energy: 5.703 local terms energy: -139.724293 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.871 (S_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: 100 Temperature: 1.200000 Total energy: -522.051555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.051555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.556381 (E_RNA) where: Base-Base interactions energy: -382.899 where: short stacking energy: -136.003 Base-Backbone interact. energy: -1.749 local terms energy: -138.908536 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -525.447096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.447096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.969717 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.833 local terms energy: -129.172393 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -39.393 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: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -425.092089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.092089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.514847 (E_RNA) where: Base-Base interactions energy: -324.303 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.057 local terms energy: -104.155082 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -22.049 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -470.706656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.706656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.506874 (E_RNA) where: Base-Base interactions energy: -348.376 where: short stacking energy: -122.903 Base-Backbone interact. energy: 3.161 local terms energy: -128.521715 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -31.687 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -597.836930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.836930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.157482 (E_RNA) where: Base-Base interactions energy: -437.700 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.018 local terms energy: -160.439565 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -608.623393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.623393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.674366 (E_RNA) where: Base-Base interactions energy: -446.558 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.279 local terms energy: -161.836681 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -569.178050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.485516 (E_RNA) where: Base-Base interactions energy: -417.514 where: short stacking energy: -154.147 Base-Backbone interact. energy: -1.891 local terms energy: -151.009770 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -42.649 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -572.053242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431520 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.115 local terms energy: -142.929528 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -44.858 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -538.414625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.414625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.873792 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.539 local terms energy: -140.435483 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -543.215050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.215050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.967351 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.016 local terms energy: -131.900646 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -39.620 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -511.425444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.425444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.376252 (E_RNA) where: Base-Base interactions energy: -375.080 where: short stacking energy: -139.201 Base-Backbone interact. energy: 0.055 local terms energy: -139.351130 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -514.633268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.633268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.275793 (E_RNA) where: Base-Base interactions energy: -380.012 where: short stacking energy: -136.109 Base-Backbone interact. energy: 1.180 local terms energy: -136.930926 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -431.458197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.458197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.999386 (E_RNA) where: Base-Base interactions energy: -336.058 where: short stacking energy: -113.776 Base-Backbone interact. energy: 1.872 local terms energy: -100.813707 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -459.129810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.129810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.168981 (E_RNA) where: Base-Base interactions energy: -350.350 where: short stacking energy: -129.538 Base-Backbone interact. energy: 2.605 local terms energy: -120.196831 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -613.939507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.939507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.540880 (E_RNA) where: Base-Base interactions energy: -448.433 where: short stacking energy: -170.481 Base-Backbone interact. energy: -0.000 local terms energy: -166.107561 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -47.997 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: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -591.248024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.490368 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.002 local terms energy: -150.413972 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -586.833970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.947415 (E_RNA) where: Base-Base interactions energy: -431.791 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.123 local terms energy: -155.033432 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.817 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: 4, replica: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -564.879167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.333664 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.157 local terms energy: -153.907651 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -538.135124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.135124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.745992 (E_RNA) where: Base-Base interactions energy: -391.589 where: short stacking energy: -143.463 Base-Backbone interact. energy: 3.106 local terms energy: -150.263370 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -41.071 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -538.831460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.831460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.150219 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -145.924 Base-Backbone interact. energy: -0.193 local terms energy: -141.577838 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -516.542599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.542599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456599 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -141.665 Base-Backbone interact. energy: -0.942 local terms energy: -135.208143 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -43.056 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -523.345445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.345445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.531996 (E_RNA) where: Base-Base interactions energy: -387.452 where: short stacking energy: -149.205 Base-Backbone interact. energy: 1.186 local terms energy: -138.265056 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -41.726 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -470.327314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.327314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.962980 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.716 local terms energy: -106.133616 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -34.307 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: 10, replica: 4 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -422.889581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.889581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.162809 (E_RNA) where: Base-Base interactions energy: -334.044 where: short stacking energy: -118.937 Base-Backbone interact. energy: 6.088 local terms energy: -102.206774 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 7.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -615.217212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.217212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.374937 (E_RNA) where: Base-Base interactions energy: -448.952 where: short stacking energy: -167.135 Base-Backbone interact. energy: -0.001 local terms energy: -166.422587 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -52.008 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -591.851960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.008154 (E_RNA) where: Base-Base interactions energy: -437.615 where: short stacking energy: -160.652 Base-Backbone interact. energy: -0.004 local terms energy: -154.389342 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -587.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660404 (E_RNA) where: Base-Base interactions energy: -431.320 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.003 local terms energy: -156.337939 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -48.176 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -540.732610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816339 (E_RNA) where: Base-Base interactions energy: -392.654 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.174 local terms energy: -147.988081 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -40.394 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -561.869407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.699819 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.266 local terms energy: -140.441227 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -538.125052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.125052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.743770 (E_RNA) where: Base-Base interactions energy: -405.443 where: short stacking energy: -148.982 Base-Backbone interact. energy: -0.464 local terms energy: -132.836567 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -41.634 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -532.460973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.460973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891617 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -147.938 Base-Backbone interact. energy: -0.187 local terms energy: -130.601769 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -493.033901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.033901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.032471 (E_RNA) where: Base-Base interactions energy: -363.125 where: short stacking energy: -134.061 Base-Backbone interact. energy: 0.118 local terms energy: -134.026179 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -521.890964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.890964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311581 (E_RNA) where: Base-Base interactions energy: -388.691 where: short stacking energy: -138.672 Base-Backbone interact. energy: -1.462 local terms energy: -132.157836 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -40.991 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: 10, replica: 4 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -407.396163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.396163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.732997 (E_RNA) where: Base-Base interactions energy: -307.267 where: short stacking energy: -100.148 Base-Backbone interact. energy: 0.895 local terms energy: -111.361120 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 10.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -614.818456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.818456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.567763 (E_RNA) where: Base-Base interactions energy: -448.792 where: short stacking energy: -171.840 Base-Backbone interact. energy: -0.053 local terms energy: -166.722691 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -590.501385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.662604 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.037 local terms energy: -152.594544 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -595.096354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.096354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390963 (E_RNA) where: Base-Base interactions energy: -444.470 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.001 local terms energy: -150.919858 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -553.024524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.024524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166931 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.882 local terms energy: -146.687926 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -37.144 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: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -543.579876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.966407 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -150.019 Base-Backbone interact. energy: 0.210 local terms energy: -136.148866 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -549.937968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.937968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.298101 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -152.794 Base-Backbone interact. energy: -0.753 local terms energy: -133.222808 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -507.779586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.779586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.841916 (E_RNA) where: Base-Base interactions energy: -383.505 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.446 local terms energy: -124.890508 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -33.672 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: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -511.387389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.387389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.976216 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.067 local terms energy: -127.928939 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 1.589 (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: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -503.504807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.504807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.466850 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.340 local terms energy: -134.048527 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 6.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -384.165000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.165000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.910390 (E_RNA) where: Base-Base interactions energy: -289.098 where: short stacking energy: -98.367 Base-Backbone interact. energy: -0.919 local terms energy: -103.893442 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 9.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -612.380500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.380500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567448 (E_RNA) where: Base-Base interactions energy: -452.068 where: short stacking energy: -167.467 Base-Backbone interact. energy: -0.000 local terms energy: -160.498524 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -49.728 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -592.383658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.452346 (E_RNA) where: Base-Base interactions energy: -440.574 where: short stacking energy: -170.621 Base-Backbone interact. energy: 1.068 local terms energy: -153.438778 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -582.141294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.648103 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.063 local terms energy: -154.831221 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -554.440993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.440993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.763760 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -144.346 Base-Backbone interact. energy: 1.841 local terms energy: -148.965154 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -546.641480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.236945 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -148.799 Base-Backbone interact. energy: -1.577 local terms energy: -149.597851 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -39.417 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: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -543.059630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735309 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -153.990 Base-Backbone interact. energy: -0.713 local terms energy: -137.607193 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -38.311 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -510.062501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.062501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682588 (E_RNA) where: Base-Base interactions energy: -387.152 where: short stacking energy: -138.631 Base-Backbone interact. energy: -1.058 local terms energy: -124.472613 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 2.620 (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: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -509.740867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.631036 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -139.917 Base-Backbone interact. energy: 1.021 local terms energy: -138.003371 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -36.923 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: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -497.460363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.460363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.875882 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -135.753 Base-Backbone interact. energy: 0.595 local terms energy: -131.282100 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -392.823284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.823284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.220459 (E_RNA) where: Base-Base interactions energy: -287.866 where: short stacking energy: -102.109 Base-Backbone interact. energy: 0.558 local terms energy: -109.913217 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -606.784329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.784329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.053211 (E_RNA) where: Base-Base interactions energy: -437.557 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.000 local terms energy: -169.789483 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -620.471128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.471128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.834716 (E_RNA) where: Base-Base interactions energy: -448.373 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.001 local terms energy: -172.460666 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -34.331 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -51.335 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -589.025622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.247403 (E_RNA) where: Base-Base interactions energy: -437.009 where: short stacking energy: -161.632 Base-Backbone interact. energy: -0.266 local terms energy: -151.972732 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -561.669495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.176785 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -149.194 Base-Backbone interact. energy: 2.881 local terms energy: -151.406349 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.405 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -547.912957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.610802 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.731 local terms energy: -142.529261 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -535.130046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.130046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.753417 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.357 local terms energy: -128.811099 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -36.134 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: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -529.556961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.556961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.455314 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -148.558 Base-Backbone interact. energy: 0.589 local terms energy: -135.810192 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -506.156527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.156527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134485 (E_RNA) where: Base-Base interactions energy: -377.132 where: short stacking energy: -139.996 Base-Backbone interact. energy: -1.062 local terms energy: -129.940611 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -508.117733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.943879 (E_RNA) where: Base-Base interactions energy: -389.416 where: short stacking energy: -142.166 Base-Backbone interact. energy: 2.437 local terms energy: -123.965481 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 2.826 (S_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: -397.725602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.725602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.747972 (E_RNA) where: Base-Base interactions energy: -304.288 where: short stacking energy: -98.336 Base-Backbone interact. energy: 3.032 local terms energy: -108.491592 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -608.434459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.434459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.724201 (E_RNA) where: Base-Base interactions energy: -448.472 where: short stacking energy: -173.203 Base-Backbone interact. energy: -0.000 local terms energy: -160.520680 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -587.131010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.351267 (E_RNA) where: Base-Base interactions energy: -434.617 where: short stacking energy: -164.285 Base-Backbone interact. energy: 0.020 local terms energy: -152.754245 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.249 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: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -601.008106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.008106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223508 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -171.358 Base-Backbone interact. energy: -0.002 local terms energy: -155.460623 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -560.641017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020656 (E_RNA) where: Base-Base interactions energy: -415.794 where: short stacking energy: -150.080 Base-Backbone interact. energy: 0.768 local terms energy: -145.994961 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -548.009606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.009606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.684947 (E_RNA) where: Base-Base interactions energy: -413.484 where: short stacking energy: -155.246 Base-Backbone interact. energy: 4.251 local terms energy: -139.843045 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -532.761273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.761273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.585059 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -148.402 Base-Backbone interact. energy: -1.141 local terms energy: -134.176124 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 3.824 (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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -542.072536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.072536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.964569 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.328 local terms energy: -135.745106 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -37.762 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: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -520.804121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.987317 (E_RNA) where: Base-Base interactions energy: -375.073 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.273 local terms energy: -147.641060 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -39.248 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -475.447780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.447780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.093189 (E_RNA) where: Base-Base interactions energy: -352.243 where: short stacking energy: -127.870 Base-Backbone interact. energy: 1.506 local terms energy: -126.356404 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -372.367138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.367138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.334697 (E_RNA) where: Base-Base interactions energy: -278.518 where: short stacking energy: -100.402 Base-Backbone interact. energy: 2.480 local terms energy: -102.296430 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -9.407 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -602.343551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.343551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.468392 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.004 local terms energy: -165.069647 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.142 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -597.508890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.508890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825057 (E_RNA) where: Base-Base interactions energy: -442.197 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.162 local terms energy: -155.466226 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -597.858347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.858347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140086 (E_RNA) where: Base-Base interactions energy: -436.707 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.003 local terms energy: -161.429864 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -49.516 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -565.954058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.372905 (E_RNA) where: Base-Base interactions energy: -418.007 where: short stacking energy: -147.219 Base-Backbone interact. energy: 0.805 local terms energy: -149.170811 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -42.191 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: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -557.308622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.308622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.056027 (E_RNA) where: Base-Base interactions energy: -400.970 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.698 local terms energy: -156.615179 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -524.430775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444775 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -138.676 Base-Backbone interact. energy: -1.681 local terms energy: -143.811803 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -39.841 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -521.255637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.255637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.879510 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -141.431 Base-Backbone interact. energy: -1.176 local terms energy: -125.840267 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -36.878 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: 8, replica: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -518.103856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.103856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996050 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -141.286 Base-Backbone interact. energy: -0.250 local terms energy: -122.000896 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -11.974 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -40.596 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: 9, replica: 5 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -489.765100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.765100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.641108 (E_RNA) where: Base-Base interactions energy: -370.655 where: short stacking energy: -129.552 Base-Backbone interact. energy: -0.524 local terms energy: -121.462135 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -374.201667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.201667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.884737 (E_RNA) where: Base-Base interactions energy: -278.607 where: short stacking energy: -99.858 Base-Backbone interact. energy: -1.612 local terms energy: -98.665371 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -600.735363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.049031 (E_RNA) where: Base-Base interactions energy: -442.899 where: short stacking energy: -171.269 Base-Backbone interact. energy: -0.001 local terms energy: -158.148550 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -48.014 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -610.199627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.199627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.567019 (E_RNA) where: Base-Base interactions energy: -446.004 where: short stacking energy: -170.238 Base-Backbone interact. energy: -0.002 local terms energy: -164.561161 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -48.234 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -579.212599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.587764 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.013 local terms energy: -148.733586 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -562.376952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583108 (E_RNA) where: Base-Base interactions energy: -422.483 where: short stacking energy: -151.862 Base-Backbone interact. energy: 0.448 local terms energy: -141.809565 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -557.582049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.952916 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -145.740 Base-Backbone interact. energy: 4.608 local terms energy: -156.683516 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -43.746 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: 3 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -529.748740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.748740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.410900 (E_RNA) where: Base-Base interactions energy: -392.017 where: short stacking energy: -142.436 Base-Backbone interact. energy: -2.138 local terms energy: -136.256543 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -39.914 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: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -511.289986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437356 (E_RNA) where: Base-Base interactions energy: -381.236 where: short stacking energy: -138.834 Base-Backbone interact. energy: -0.082 local terms energy: -132.395238 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -512.663444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.663444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.866027 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -145.820 Base-Backbone interact. energy: 0.563 local terms energy: -125.904926 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -478.180494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.180494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.097829 (E_RNA) where: Base-Base interactions energy: -364.691 where: short stacking energy: -127.428 Base-Backbone interact. energy: 0.276 local terms energy: -116.682731 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 2.917 (S_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: -396.585162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.585162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.295429 (E_RNA) where: Base-Base interactions energy: -292.736 where: short stacking energy: -110.506 Base-Backbone interact. energy: 3.254 local terms energy: -112.813710 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 5.710 (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: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -609.831048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.831048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.951880 (E_RNA) where: Base-Base interactions energy: -442.110 where: short stacking energy: -169.478 Base-Backbone interact. energy: -0.202 local terms energy: -167.639787 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -49.881 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: 2 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -598.642848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.642848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.816034 (E_RNA) where: Base-Base interactions energy: -445.021 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.002 local terms energy: -154.222594 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -574.877495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.877495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.183002 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.232 local terms energy: -154.661178 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -577.784074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.141723 (E_RNA) where: Base-Base interactions energy: -429.749 where: short stacking energy: -157.886 Base-Backbone interact. energy: 1.858 local terms energy: -150.250669 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -535.750706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.750706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.931435 (E_RNA) where: Base-Base interactions energy: -388.309 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.666 local terms energy: -148.956087 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -532.589125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.589125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.877461 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -143.165 Base-Backbone interact. energy: -0.794 local terms energy: -134.804493 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -39.002 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -524.456982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.531582 (E_RNA) where: Base-Base interactions energy: -383.566 where: short stacking energy: -148.596 Base-Backbone interact. energy: 4.144 local terms energy: -147.109471 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -39.168 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: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -501.996437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.996437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.268405 (E_RNA) where: Base-Base interactions energy: -364.935 where: short stacking energy: -134.289 Base-Backbone interact. energy: 1.367 local terms energy: -140.692701 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -477.094727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.094727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.982721 (E_RNA) where: Base-Base interactions energy: -371.735 where: short stacking energy: -133.900 Base-Backbone interact. energy: -0.117 local terms energy: -106.130870 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -430.655230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.655230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.273731 (E_RNA) where: Base-Base interactions energy: -325.868 where: short stacking energy: -118.334 Base-Backbone interact. energy: 1.691 local terms energy: -109.097020 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -23.431 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -612.813287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.813287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.851043 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.184 local terms energy: -171.532970 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -571.305608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.305608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.709308 (E_RNA) where: Base-Base interactions energy: -417.901 where: short stacking energy: -151.374 Base-Backbone interact. energy: 0.296 local terms energy: -154.105053 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -41.343 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: 111 Temperature: 1.000000 Total energy: -591.993898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.993898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.123326 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.002 local terms energy: -157.781367 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.857 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -577.066121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.066121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.395082 (E_RNA) where: Base-Base interactions energy: -423.733 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.241 local terms energy: -153.420992 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.888 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: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -546.241111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.241111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448500 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.715 local terms energy: -144.768858 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -529.339066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.339066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260420 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -137.913 Base-Backbone interact. energy: 0.933 local terms energy: -143.635321 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -517.162380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.162380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086448 (E_RNA) where: Base-Base interactions energy: -394.226 where: short stacking energy: -151.096 Base-Backbone interact. energy: -2.545 local terms energy: -127.315391 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -510.751910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.751910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.543589 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -145.113 Base-Backbone interact. energy: 3.095 local terms energy: -129.044867 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -511.821007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.821007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.484945 (E_RNA) where: Base-Base interactions energy: -374.545 where: short stacking energy: -139.499 Base-Backbone interact. energy: 0.663 local terms energy: -141.602947 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -428.394073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.394073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.015227 (E_RNA) where: Base-Base interactions energy: -326.407 where: short stacking energy: -123.678 Base-Backbone interact. energy: 0.300 local terms energy: -106.907798 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -24.887 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -616.078674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.078674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.143303 (E_RNA) where: Base-Base interactions energy: -454.291 where: short stacking energy: -168.559 Base-Backbone interact. energy: -0.001 local terms energy: -161.851924 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.142 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: 112 Temperature: 0.950000 Total energy: -579.740071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.740071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415974 (E_RNA) where: Base-Base interactions energy: -420.781 where: short stacking energy: -157.640 Base-Backbone interact. energy: -1.265 local terms energy: -158.369673 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -40.673 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.012759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.012759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.061890 (E_RNA) where: Base-Base interactions energy: -431.918 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.008 local terms energy: -158.136326 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -585.679133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.679133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392562 (E_RNA) where: Base-Base interactions energy: -427.855 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.283 local terms energy: -158.330348 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -554.453987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.453987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.205225 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -151.829 Base-Backbone interact. energy: -1.415 local terms energy: -149.351352 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -42.344 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: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -531.409895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.409895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.926716 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.433 local terms energy: -140.608944 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.939 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -524.516103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.516103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.726832 (E_RNA) where: Base-Base interactions energy: -393.430 where: short stacking energy: -148.463 Base-Backbone interact. energy: 5.243 local terms energy: -137.904492 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -514.863962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.863962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721247 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -142.019 Base-Backbone interact. energy: -1.009 local terms energy: -128.770603 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -36.738 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: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -418.510431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.510431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.088183 (E_RNA) where: Base-Base interactions energy: -312.357 where: short stacking energy: -111.966 Base-Backbone interact. energy: 0.183 local terms energy: -111.914438 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 5.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -478.017041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.017041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.170289 (E_RNA) where: Base-Base interactions energy: -377.389 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.240 local terms energy: -102.541825 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -33.452 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -602.931656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.931656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.221534 (E_RNA) where: Base-Base interactions energy: -441.105 where: short stacking energy: -168.506 Base-Backbone interact. energy: -0.002 local terms energy: -162.113911 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.881 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -581.031951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.031951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.387056 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -165.188 Base-Backbone interact. energy: 0.928 local terms energy: -153.356012 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -590.334564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.334564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.442687 (E_RNA) where: Base-Base interactions energy: -437.071 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.483 local terms energy: -152.888878 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -592.164791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572571 (E_RNA) where: Base-Base interactions energy: -433.128 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.003 local terms energy: -159.441402 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -46.956 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: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -546.636771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.767764 (E_RNA) where: Base-Base interactions energy: -403.434 where: short stacking energy: -144.836 Base-Backbone interact. energy: 0.774 local terms energy: -146.108038 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -531.442872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.942821 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.306 local terms energy: -142.607801 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -512.903837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.903837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.524380 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -150.810 Base-Backbone interact. energy: 1.198 local terms energy: -121.367862 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -36.096 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: 8, replica: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -527.225823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.225823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.576576 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -151.164 Base-Backbone interact. energy: -0.371 local terms energy: -128.813186 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -39.877 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: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -438.137081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.137081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.522372 (E_RNA) where: Base-Base interactions energy: -318.236 where: short stacking energy: -109.526 Base-Backbone interact. energy: -1.297 local terms energy: -122.989116 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -485.907721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.907721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.257693 (E_RNA) where: Base-Base interactions energy: -355.056 where: short stacking energy: -130.247 Base-Backbone interact. energy: 3.105 local terms energy: -139.307010 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 5.350 (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: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.128691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.128691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.374715 (E_RNA) where: Base-Base interactions energy: -447.045 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.289 local terms energy: -160.040818 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.875 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -582.016674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.016674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.131331 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -165.545 Base-Backbone interact. energy: 0.689 local terms energy: -150.813084 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -43.533 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: 114 Temperature: 1.000000 Total energy: -595.779086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.779086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.144773 (E_RNA) where: Base-Base interactions energy: -443.529 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.001 local terms energy: -152.615284 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -590.248555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.248555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.410194 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -164.211 Base-Backbone interact. energy: -0.246 local terms energy: -153.488776 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -547.171887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.171887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628229 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -146.383 Base-Backbone interact. energy: 1.166 local terms energy: -143.249268 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -39.693 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -541.250317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.250317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.425676 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -148.316 Base-Backbone interact. energy: -0.589 local terms energy: -146.536709 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.791 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -523.038422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.269993 (E_RNA) where: Base-Base interactions energy: -399.638 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.090 local terms energy: -130.542367 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -505.058362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.058362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.409955 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -136.827 Base-Backbone interact. energy: 1.622 local terms energy: -135.722057 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -491.252784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.252784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.403699 (E_RNA) where: Base-Base interactions energy: -357.972 where: short stacking energy: -128.712 Base-Backbone interact. energy: -0.806 local terms energy: -135.626355 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 3.151 (S_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: 114 Temperature: 1.350000 Total energy: -417.457561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.457561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.910780 (E_RNA) where: Base-Base interactions energy: -323.837 where: short stacking energy: -116.904 Base-Backbone interact. energy: 2.501 local terms energy: -103.574966 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -605.235651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.235651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.572985 (E_RNA) where: Base-Base interactions energy: -443.929 where: short stacking energy: -169.277 Base-Backbone interact. energy: -0.001 local terms energy: -161.642646 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -51.035 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: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -599.014858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.014858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255946 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.197 local terms energy: -157.205662 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.360 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -571.920709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.920709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.302919 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -157.946 Base-Backbone interact. energy: -1.039 local terms energy: -140.680703 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -592.899216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.899216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975261 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.001 local terms energy: -152.411654 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -540.890503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.979339 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -147.117 Base-Backbone interact. energy: -0.009 local terms energy: -141.075970 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.277 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: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -542.839680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.418342 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -154.322 Base-Backbone interact. energy: 2.251 local terms energy: -136.667750 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -520.992014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.992014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.761888 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -143.223 Base-Backbone interact. energy: 1.331 local terms energy: -137.204035 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -512.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.882159 (E_RNA) where: Base-Base interactions energy: -384.833 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.696 local terms energy: -127.353458 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -36.857 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: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -506.055926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.055926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.940702 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.181 local terms energy: -137.331409 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -39.039 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -384.425820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.425820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.699019 (E_RNA) where: Base-Base interactions energy: -295.370 where: short stacking energy: -92.635 Base-Backbone interact. energy: 3.572 local terms energy: -98.900453 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 6.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -603.281545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.281545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508860 (E_RNA) where: Base-Base interactions energy: -436.918 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.013 local terms energy: -166.577793 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -50.114 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -597.497543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.497543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719848 (E_RNA) where: Base-Base interactions energy: -436.841 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.007 local terms energy: -160.871851 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.661 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: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -600.918090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.323882 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -173.753 Base-Backbone interact. energy: -0.074 local terms energy: -157.259653 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -49.501 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: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -567.266718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.266718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.678869 (E_RNA) where: Base-Base interactions energy: -418.348 where: short stacking energy: -159.289 Base-Backbone interact. energy: 3.219 local terms energy: -152.550585 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -39.955 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -544.212836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.212836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.062408 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -147.951 Base-Backbone interact. energy: 1.053 local terms energy: -131.984010 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.923 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -533.845548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.845548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.669737 (E_RNA) where: Base-Base interactions energy: -399.668 where: short stacking energy: -148.270 Base-Backbone interact. energy: 1.814 local terms energy: -136.815057 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -42.235 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -511.127148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.724350 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -140.601 Base-Backbone interact. energy: -0.968 local terms energy: -131.650850 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 3.597 (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: 5 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -508.916231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.916231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221849 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -142.547 Base-Backbone interact. energy: 0.057 local terms energy: -128.350353 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 1.306 (S_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: -501.867953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.867953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.586341 (E_RNA) where: Base-Base interactions energy: -382.338 where: short stacking energy: -138.638 Base-Backbone interact. energy: 1.262 local terms energy: -126.510937 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -382.937555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.853348 (E_RNA) where: Base-Base interactions energy: -294.600 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.146 local terms energy: -94.107325 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -26.180 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: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -606.441837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.441837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.552859 (E_RNA) where: Base-Base interactions energy: -439.026 where: short stacking energy: -165.078 Base-Backbone interact. energy: -0.013 local terms energy: -167.513997 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -28.349 tors. eta vs tors. theta energy: -52.844 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -612.309223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.309223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.642548 (E_RNA) where: Base-Base interactions energy: -447.753 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.000 local terms energy: -164.888904 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -597.013049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.244461 (E_RNA) where: Base-Base interactions energy: -436.778 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.002 local terms energy: -160.464645 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.734 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: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -570.679625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.126675 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -157.979 Base-Backbone interact. energy: 0.832 local terms energy: -145.845739 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -559.110541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.110541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.713002 (E_RNA) where: Base-Base interactions energy: -405.921 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.827 local terms energy: -152.964660 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -536.346085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.896749 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -138.481 Base-Backbone interact. energy: 1.526 local terms energy: -147.044452 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -40.645 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -527.697159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.765420 (E_RNA) where: Base-Base interactions energy: -391.780 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.093 local terms energy: -136.893043 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -38.091 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -527.624806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.624806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.575736 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -144.461 Base-Backbone interact. energy: 0.040 local terms energy: -129.255377 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -497.325904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.325904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.000496 (E_RNA) where: Base-Base interactions energy: -374.725 where: short stacking energy: -137.693 Base-Backbone interact. energy: 0.279 local terms energy: -125.554703 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -36.109 Dist. restrs. and SS energy: 2.675 (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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -376.492092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.492092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.453163 (E_RNA) where: Base-Base interactions energy: -293.048 where: short stacking energy: -107.446 Base-Backbone interact. energy: -0.172 local terms energy: -89.232575 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 5.961 (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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -609.578143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.578143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.716335 (E_RNA) where: Base-Base interactions energy: -437.903 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.001 local terms energy: -173.682188 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -603.587568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.587568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.676124 (E_RNA) where: Base-Base interactions energy: -445.581 where: short stacking energy: -171.694 Base-Backbone interact. energy: -0.007 local terms energy: -158.088092 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -596.491406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.491406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700279 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -163.237 Base-Backbone interact. energy: -0.711 local terms energy: -160.533968 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.897 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -561.784814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.050821 (E_RNA) where: Base-Base interactions energy: -421.640 where: short stacking energy: -155.579 Base-Backbone interact. energy: 0.111 local terms energy: -140.521160 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -38.912 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -553.428572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123288 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.902 local terms energy: -144.494088 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -42.057 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -539.812228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.812228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063579 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -148.862 Base-Backbone interact. energy: 0.083 local terms energy: -127.721939 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -36.998 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -522.546412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.546412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361586 (E_RNA) where: Base-Base interactions energy: -394.027 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.447 local terms energy: -128.886899 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -11.076 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -519.500027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.500027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.225965 (E_RNA) where: Base-Base interactions energy: -400.657 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.306 local terms energy: -120.160527 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -500.102962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.699502 (E_RNA) where: Base-Base interactions energy: -375.218 where: short stacking energy: -135.223 Base-Backbone interact. energy: -0.276 local terms energy: -128.205418 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -30.979 Dist. restrs. and SS energy: 3.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -389.478384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.478384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.057328 (E_RNA) where: Base-Base interactions energy: -295.370 where: short stacking energy: -107.925 Base-Backbone interact. energy: 1.564 local terms energy: -102.251396 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -614.892493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.892493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.987509 (E_RNA) where: Base-Base interactions energy: -446.209 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.001 local terms energy: -168.777562 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -48.714 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: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -609.677638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.677638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942600 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -172.327 Base-Backbone interact. energy: -0.076 local terms energy: -166.709535 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.750 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -603.513190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.513190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.903888 (E_RNA) where: Base-Base interactions energy: -442.562 where: short stacking energy: -168.203 Base-Backbone interact. energy: -0.124 local terms energy: -161.218039 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.088 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -562.513985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.513985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.921705 (E_RNA) where: Base-Base interactions energy: -424.093 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.882 local terms energy: -137.946979 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -39.997 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: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -562.608857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.608857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151756 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.203 local terms energy: -145.087093 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -40.129 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: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -521.194686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.194686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667710 (E_RNA) where: Base-Base interactions energy: -382.805 where: short stacking energy: -140.097 Base-Backbone interact. energy: -1.678 local terms energy: -137.185359 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -526.986177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.986177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.128993 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -142.289 Base-Backbone interact. energy: -1.714 local terms energy: -143.361899 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 3.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -529.563475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.563475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.112364 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -146.528 Base-Backbone interact. energy: 2.037 local terms energy: -135.781326 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -502.404154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.404154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.371144 (E_RNA) where: Base-Base interactions energy: -380.741 where: short stacking energy: -136.024 Base-Backbone interact. energy: 1.952 local terms energy: -125.582057 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -412.031396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.031396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.678606 (E_RNA) where: Base-Base interactions energy: -307.127 where: short stacking energy: -108.194 Base-Backbone interact. energy: 1.053 local terms energy: -109.604183 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -608.357932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.357932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.422264 (E_RNA) where: Base-Base interactions energy: -452.937 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.367 local terms energy: -155.118774 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -48.005 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: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -601.538206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.538206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013676 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.501 local terms energy: -159.543588 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -49.710 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -563.425861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520511 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.592 local terms energy: -143.356946 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -39.732 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -592.638796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.638796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.811197 (E_RNA) where: Base-Base interactions energy: -433.010 where: short stacking energy: -165.665 Base-Backbone interact. energy: -0.043 local terms energy: -159.757910 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -538.033936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.033936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.837667 (E_RNA) where: Base-Base interactions energy: -399.190 where: short stacking energy: -145.557 Base-Backbone interact. energy: 1.185 local terms energy: -140.833110 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -42.235 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: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -545.610093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.610093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.497786 (E_RNA) where: Base-Base interactions energy: -411.337 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.433 local terms energy: -134.728003 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -38.117 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -520.694737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.694737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.934148 (E_RNA) where: Base-Base interactions energy: -382.509 where: short stacking energy: -135.016 Base-Backbone interact. energy: 1.644 local terms energy: -141.069044 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.003 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -526.453437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.453437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269387 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.353 local terms energy: -131.436143 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 2.816 (S_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: -497.808771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.808771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.809553 (E_RNA) where: Base-Base interactions energy: -373.781 where: short stacking energy: -134.656 Base-Backbone interact. energy: -0.795 local terms energy: -129.233572 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 6.001 (S_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: 120 Temperature: 1.350000 Total energy: -410.878504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.878504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.269157 (E_RNA) where: Base-Base interactions energy: -308.427 where: short stacking energy: -105.491 Base-Backbone interact. energy: 2.188 local terms energy: -106.029397 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -613.271256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.271256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.333257 (E_RNA) where: Base-Base interactions energy: -446.495 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.001 local terms energy: -166.838044 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.420375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.420375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.643151 (E_RNA) where: Base-Base interactions energy: -446.152 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.006 local terms energy: -151.484787 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -48.137 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: 121 Temperature: 1.000000 Total energy: -571.966357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.966357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.570206 (E_RNA) where: Base-Base interactions energy: -424.445 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.346 local terms energy: -147.778976 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -594.254193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.254193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.465508 (E_RNA) where: Base-Base interactions energy: -437.984 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.001 local terms energy: -156.480824 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.161 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -539.022389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.022389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.666900 (E_RNA) where: Base-Base interactions energy: -397.682 where: short stacking energy: -146.421 Base-Backbone interact. energy: -0.318 local terms energy: -142.666831 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -552.018587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.018587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737280 (E_RNA) where: Base-Base interactions energy: -412.791 where: short stacking energy: -157.197 Base-Backbone interact. energy: 7.461 local terms energy: -147.407052 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.719 (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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -524.607004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.607004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.573874 (E_RNA) where: Base-Base interactions energy: -396.080 where: short stacking energy: -144.841 Base-Backbone interact. energy: 0.645 local terms energy: -135.163888 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -513.560918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.560918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.228484 (E_RNA) where: Base-Base interactions energy: -391.917 where: short stacking energy: -146.620 Base-Backbone interact. energy: 2.668 local terms energy: -129.978882 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -38.366 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: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -488.623885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.623885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.314465 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -134.682 Base-Backbone interact. energy: 0.739 local terms energy: -130.214925 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -392.245948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.423813 (E_RNA) where: Base-Base interactions energy: -295.836 where: short stacking energy: -106.458 Base-Backbone interact. energy: 1.335 local terms energy: -104.923333 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 7.178 (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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -615.102609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.102609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.476309 (E_RNA) where: Base-Base interactions energy: -447.242 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.024 local terms energy: -168.210579 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.553 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -610.402019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.402019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.678285 (E_RNA) where: Base-Base interactions energy: -450.780 where: short stacking energy: -174.978 Base-Backbone interact. energy: -0.260 local terms energy: -159.637898 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.900 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -598.532140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.532140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084086 (E_RNA) where: Base-Base interactions energy: -439.436 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.405 local terms energy: -159.243678 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -49.173 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -533.328419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.328419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697026 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -137.204 Base-Backbone interact. energy: -0.630 local terms energy: -137.459311 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -545.312831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.125790 (E_RNA) where: Base-Base interactions energy: -409.365 where: short stacking energy: -150.202 Base-Backbone interact. energy: 0.886 local terms energy: -137.647019 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -533.478842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.478842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063988 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -136.658 Base-Backbone interact. energy: -1.122 local terms energy: -136.980996 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -532.018047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.018047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.275954 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.638 local terms energy: -135.343644 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -37.803 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: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -507.050471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.050471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.854653 (E_RNA) where: Base-Base interactions energy: -379.640 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.347 local terms energy: -132.867286 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 5.804 (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: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -495.240137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.852022 (E_RNA) where: Base-Base interactions energy: -383.995 where: short stacking energy: -137.885 Base-Backbone interact. energy: 0.632 local terms energy: -112.488684 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -35.478 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: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -449.804173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.804173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.112290 (E_RNA) where: Base-Base interactions energy: -355.598 where: short stacking energy: -129.091 Base-Backbone interact. energy: 0.944 local terms energy: -99.458581 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -23.939 Dist. restrs. and SS energy: 4.308 (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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -611.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.113210 (E_RNA) where: Base-Base interactions energy: -446.541 where: short stacking energy: -170.199 Base-Backbone interact. energy: -0.166 local terms energy: -165.406145 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.800 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: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -607.893265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.893265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.047992 (E_RNA) where: Base-Base interactions energy: -449.377 where: short stacking energy: -170.210 Base-Backbone interact. energy: -0.042 local terms energy: -158.629145 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -603.751179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.250828 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.943603 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -565.708611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.708611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025397 (E_RNA) where: Base-Base interactions energy: -421.472 where: short stacking energy: -150.188 Base-Backbone interact. energy: 0.717 local terms energy: -145.270613 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -42.542 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: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -540.877505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.014680 (E_RNA) where: Base-Base interactions energy: -409.325 where: short stacking energy: -145.615 Base-Backbone interact. energy: 0.001 local terms energy: -131.690520 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -520.885776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.885776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224195 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.596 local terms energy: -147.164794 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.765 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -522.006398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.006398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.398461 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -138.539 Base-Backbone interact. energy: 0.007 local terms energy: -135.548047 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -43.096 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -520.409724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.409724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.183898 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -138.433 Base-Backbone interact. energy: -1.547 local terms energy: -131.078921 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -37.843 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: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -518.262918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.502770 (E_RNA) where: Base-Base interactions energy: -387.358 where: short stacking energy: -144.428 Base-Backbone interact. energy: -0.876 local terms energy: -133.268411 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.522 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: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -436.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369287 (E_RNA) where: Base-Base interactions energy: -337.265 where: short stacking energy: -123.462 Base-Backbone interact. energy: 1.473 local terms energy: -104.577491 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -611.212439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.212439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.793798 (E_RNA) where: Base-Base interactions energy: -447.181 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.004 local terms energy: -164.609051 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.132 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -607.862090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.862090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091740 (E_RNA) where: Base-Base interactions energy: -437.334 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.028 local terms energy: -170.729996 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -567.282870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916767 (E_RNA) where: Base-Base interactions energy: -418.788 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.862 local terms energy: -148.266768 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -39.514 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: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -598.724186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.005074 (E_RNA) where: Base-Base interactions energy: -443.223 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.005 local terms energy: -155.777093 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -554.589071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.589071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.709482 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.595 local terms energy: -145.962454 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -43.348 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: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -515.693504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.693504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.762986 (E_RNA) where: Base-Base interactions energy: -386.506 where: short stacking energy: -138.368 Base-Backbone interact. energy: -1.573 local terms energy: -129.683970 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -522.553538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.553538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.176853 (E_RNA) where: Base-Base interactions energy: -395.446 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.046 local terms energy: -127.685539 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -35.181 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: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -526.949174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.902734 (E_RNA) where: Base-Base interactions energy: -383.561 where: short stacking energy: -141.987 Base-Backbone interact. energy: 2.105 local terms energy: -148.530681 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -516.081869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.081869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.975151 (E_RNA) where: Base-Base interactions energy: -384.149 where: short stacking energy: -138.685 Base-Backbone interact. energy: 1.045 local terms energy: -136.575191 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -434.730695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.730695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.631647 (E_RNA) where: Base-Base interactions energy: -337.087 where: short stacking energy: -121.530 Base-Backbone interact. energy: 2.591 local terms energy: -104.135793 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -27.385 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -609.584870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.707390 (E_RNA) where: Base-Base interactions energy: -443.211 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.010 local terms energy: -166.486197 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -599.257758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.512763 (E_RNA) where: Base-Base interactions energy: -440.855 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.001 local terms energy: -158.656863 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -568.679138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566711 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.149 local terms energy: -141.041714 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.915 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -593.420595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.420595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.618756 (E_RNA) where: Base-Base interactions energy: -426.703 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.003 local terms energy: -166.913007 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -49.486 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: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -536.072292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.072292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.140936 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -147.096 Base-Backbone interact. energy: -0.105 local terms energy: -144.048821 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 6.069 (S_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: 125 Temperature: 1.150000 Total energy: -523.716047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027123 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -139.205 Base-Backbone interact. energy: -1.319 local terms energy: -134.456377 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 3.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -515.565798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.565798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.061798 (E_RNA) where: Base-Base interactions energy: -391.013 where: short stacking energy: -141.300 Base-Backbone interact. energy: 0.107 local terms energy: -127.155113 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -521.829175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012505 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.189 local terms energy: -136.050583 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -526.755540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.755540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164878 (E_RNA) where: Base-Base interactions energy: -399.237 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.403 local terms energy: -128.525365 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -421.674007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.674007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.945870 (E_RNA) where: Base-Base interactions energy: -327.814 where: short stacking energy: -111.642 Base-Backbone interact. energy: 7.397 local terms energy: -103.529371 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 2.272 (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: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -618.234379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.234379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864854 (E_RNA) where: Base-Base interactions energy: -453.721 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.334 local terms energy: -164.809975 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.923 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -601.341480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.341480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424339 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.002 local terms energy: -162.349546 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -605.393443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.466544 (E_RNA) where: Base-Base interactions energy: -445.989 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.017 local terms energy: -159.460756 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -51.298 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -565.602818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.234922 (E_RNA) where: Base-Base interactions energy: -424.371 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.391 local terms energy: -141.472924 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -541.056910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.797688 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -145.894 Base-Backbone interact. energy: 0.374 local terms energy: -140.784497 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -41.204 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: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -530.710036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.710036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.831401 (E_RNA) where: Base-Base interactions energy: -384.843 where: short stacking energy: -139.703 Base-Backbone interact. energy: 0.845 local terms energy: -148.834009 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -545.115863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.115863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508233 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -149.508 Base-Backbone interact. energy: 1.489 local terms energy: -133.577673 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -499.396920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.396920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.132910 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -137.592 Base-Backbone interact. energy: 7.411 local terms energy: -123.466897 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -33.965 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -431.022469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.022469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.887496 (E_RNA) where: Base-Base interactions energy: -336.302 where: short stacking energy: -118.304 Base-Backbone interact. energy: 0.639 local terms energy: -99.225174 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -27.295 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: 126 Temperature: 1.350000 Total energy: -509.105606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.105606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.091402 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -145.576 Base-Backbone interact. energy: 6.856 local terms energy: -123.150701 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -609.089639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.089639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.644078 (E_RNA) where: Base-Base interactions energy: -447.521 where: short stacking energy: -174.671 Base-Backbone interact. energy: -0.123 local terms energy: -161.999703 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -51.444 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: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -604.516317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.516317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.798822 (E_RNA) where: Base-Base interactions energy: -452.800 where: short stacking energy: -177.146 Base-Backbone interact. energy: -0.002 local terms energy: -151.997180 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -48.788 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -589.710618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.710618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210920 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -152.731490 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -572.240575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.240575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.365644 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -156.607 Base-Backbone interact. energy: 0.551 local terms energy: -146.202443 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -548.709108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.709108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240948 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -152.969 Base-Backbone interact. energy: 0.739 local terms energy: -132.437766 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -39.065 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: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -518.600581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.600581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248117 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -144.131 Base-Backbone interact. energy: 0.034 local terms energy: -123.694009 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -518.650754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.650754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.017394 (E_RNA) where: Base-Base interactions energy: -380.787 where: short stacking energy: -140.765 Base-Backbone interact. energy: -0.416 local terms energy: -139.814672 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -507.381025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.381025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.974445 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -143.647 Base-Backbone interact. energy: -0.302 local terms energy: -117.262481 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -451.321210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.321210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.538119 (E_RNA) where: Base-Base interactions energy: -340.945 where: short stacking energy: -129.340 Base-Backbone interact. energy: 0.103 local terms energy: -119.696935 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. 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: -499.623906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.623906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.712321 (E_RNA) where: Base-Base interactions energy: -377.364 where: short stacking energy: -143.147 Base-Backbone interact. energy: 0.412 local terms energy: -126.760250 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 4.088 (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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -613.132374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.132374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442441 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -170.992 Base-Backbone interact. energy: -0.042 local terms energy: -173.504001 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -610.681591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.681591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924882 (E_RNA) where: Base-Base interactions energy: -444.124 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.001 local terms energy: -166.799553 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.476 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: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -577.834569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.031847 (E_RNA) where: Base-Base interactions energy: -434.716 where: short stacking energy: -167.025 Base-Backbone interact. energy: 5.461 local terms energy: -148.776785 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -41.718 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: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -591.782882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.782882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.950814 (E_RNA) where: Base-Base interactions energy: -434.873 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.025 local terms energy: -157.052542 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -526.265937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.265937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653204 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -141.770 Base-Backbone interact. energy: -0.542 local terms energy: -132.717721 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -523.862140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.862140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.315318 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -149.987 Base-Backbone interact. energy: 0.925 local terms energy: -140.800765 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -516.543531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.543531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.509473 (E_RNA) where: Base-Base interactions energy: -385.782 where: short stacking energy: -140.588 Base-Backbone interact. energy: 0.543 local terms energy: -135.270399 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 3.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -516.978476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.054788 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -139.085 Base-Backbone interact. energy: 0.167 local terms energy: -128.514590 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -512.792875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243111 (E_RNA) where: Base-Base interactions energy: -376.463 where: short stacking energy: -136.274 Base-Backbone interact. energy: 2.081 local terms energy: -139.861154 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -411.280560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.280560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.206342 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -114.198 Base-Backbone interact. energy: 4.292 local terms energy: -90.470851 where: bonds (distance) C4'-P energy: -10.345 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -624.128745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.128745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.213481 (E_RNA) where: Base-Base interactions energy: -454.013 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.001 local terms energy: -170.200186 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -612.097501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.097501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.455658 (E_RNA) where: Base-Base interactions energy: -445.866 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.005 local terms energy: -166.585197 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -51.232 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -572.111787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.111787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647112 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -163.450 Base-Backbone interact. energy: 0.343 local terms energy: -142.551131 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -594.490084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.514692 (E_RNA) where: Base-Base interactions energy: -431.430 where: short stacking energy: -165.589 Base-Backbone interact. energy: -0.022 local terms energy: -163.062091 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.023 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: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -532.437101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809993 (E_RNA) where: Base-Base interactions energy: -395.872 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.274 local terms energy: -137.663935 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 1.373 (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: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -533.636996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.389247 (E_RNA) where: Base-Base interactions energy: -401.514 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.268 local terms energy: -136.607248 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -38.424 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: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -518.992449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.992449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.963893 (E_RNA) where: Base-Base interactions energy: -377.594 where: short stacking energy: -139.451 Base-Backbone interact. energy: 0.319 local terms energy: -144.689352 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -36.727 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: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -510.612221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.612221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.688851 (E_RNA) where: Base-Base interactions energy: -386.432 where: short stacking energy: -144.607 Base-Backbone interact. energy: -0.115 local terms energy: -130.142122 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -509.740239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.987869 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.960 local terms energy: -126.378049 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -405.506190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.506190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.856640 (E_RNA) where: Base-Base interactions energy: -302.900 where: short stacking energy: -109.281 Base-Backbone interact. energy: -1.235 local terms energy: -108.721912 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 7.350 (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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -613.441990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.441990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.831695 (E_RNA) where: Base-Base interactions energy: -451.710 where: short stacking energy: -172.205 Base-Backbone interact. energy: -0.000 local terms energy: -162.121351 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -609.127683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.127683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.407083 (E_RNA) where: Base-Base interactions energy: -446.417 where: short stacking energy: -172.281 Base-Backbone interact. energy: -0.001 local terms energy: -162.988670 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -596.761427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.761427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.005306 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -166.509 Base-Backbone interact. energy: -0.007 local terms energy: -160.530387 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -564.997437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.997437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.496261 (E_RNA) where: Base-Base interactions energy: -422.280 where: short stacking energy: -155.079 Base-Backbone interact. energy: 2.045 local terms energy: -145.260751 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -41.563 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: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -543.742386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.294453 (E_RNA) where: Base-Base interactions energy: -406.897 where: short stacking energy: -154.965 Base-Backbone interact. energy: -0.263 local terms energy: -137.134440 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -39.557 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: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -536.981491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.981491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.482528 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.488 local terms energy: -129.781416 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -36.940 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: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -535.050753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.050753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284491 (E_RNA) where: Base-Base interactions energy: -397.269 where: short stacking energy: -143.651 Base-Backbone interact. energy: 2.879 local terms energy: -142.894357 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -37.934 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -498.493852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.493852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.718206 (E_RNA) where: Base-Base interactions energy: -365.737 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.185 local terms energy: -137.796154 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 5.224 (S_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: 130 Temperature: 1.300000 Total energy: -509.191605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.191605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771582 (E_RNA) where: Base-Base interactions energy: -374.821 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.412 local terms energy: -137.537908 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 3.580 (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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -359.167139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.167139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.344406 (E_RNA) where: Base-Base interactions energy: -263.240 where: short stacking energy: -87.799 Base-Backbone interact. energy: 2.600 local terms energy: -102.704617 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -612.682303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.682303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.147626 (E_RNA) where: Base-Base interactions energy: -447.701 where: short stacking energy: -169.009 Base-Backbone interact. energy: -0.000 local terms energy: -165.446193 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -50.407 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -616.567473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.567473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.883309 (E_RNA) where: Base-Base interactions energy: -447.996 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.001 local terms energy: -168.886649 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.106893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.106893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.171860 (E_RNA) where: Base-Base interactions energy: -442.596 where: short stacking energy: -166.728 Base-Backbone interact. energy: -0.029 local terms energy: -148.547261 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -50.988 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: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -557.824392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.824392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.496101 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -149.575 Base-Backbone interact. energy: 1.550 local terms energy: -143.363252 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -39.451 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: 131 Temperature: 1.100000 Total energy: -554.809281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.809281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912487 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -151.289 Base-Backbone interact. energy: 1.783 local terms energy: -144.501737 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -41.218 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: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -542.286929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.286929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739349 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.256 local terms energy: -139.549452 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -36.910 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -515.113474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.113474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.187008 (E_RNA) where: Base-Base interactions energy: -387.287 where: short stacking energy: -137.095 Base-Backbone interact. energy: -0.739 local terms energy: -128.160535 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.126 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: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -530.935163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.611188 (E_RNA) where: Base-Base interactions energy: -397.074 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.590 local terms energy: -133.946855 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -41.231 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -491.900801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.900801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.552785 (E_RNA) where: Base-Base interactions energy: -365.681 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.125 local terms energy: -128.746572 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 2.652 (S_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: 131 Temperature: 1.350000 Total energy: -352.702637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.702637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.936797 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -79.694 Base-Backbone interact. energy: -0.489 local terms energy: -101.126956 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -18.633 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: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -610.973549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.973549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.125566 (E_RNA) where: Base-Base interactions energy: -445.728 where: short stacking energy: -167.904 Base-Backbone interact. energy: -0.005 local terms energy: -165.392966 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -52.229 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: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -610.459631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.459631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.644086 (E_RNA) where: Base-Base interactions energy: -445.353 where: short stacking energy: -165.170 Base-Backbone interact. energy: -0.003 local terms energy: -165.288202 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -49.780 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.933402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.933402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.773148 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.341 local terms energy: -157.416695 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.907 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -549.338791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.338791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.820240 (E_RNA) where: Base-Base interactions energy: -410.185 where: short stacking energy: -154.593 Base-Backbone interact. energy: 3.078 local terms energy: -143.712630 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.273 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: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -563.468577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.468577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.790971 (E_RNA) where: Base-Base interactions energy: -425.622 where: short stacking energy: -152.946 Base-Backbone interact. energy: 6.031 local terms energy: -144.199878 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -41.275 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -552.388779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.388779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.598717 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -152.700 Base-Backbone interact. energy: 0.109 local terms energy: -130.260784 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -38.477 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: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -544.475308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813902 (E_RNA) where: Base-Base interactions energy: -417.099 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.467 local terms energy: -128.247313 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -39.983 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: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -514.711753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.711753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.404268 (E_RNA) where: Base-Base interactions energy: -391.411 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.382 local terms energy: -127.611275 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.578 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -501.616404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.616404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.741637 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -134.518 Base-Backbone interact. energy: -0.348 local terms energy: -132.397554 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -366.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.218395 (E_RNA) where: Base-Base interactions energy: -273.024 where: short stacking energy: -104.619 Base-Backbone interact. energy: 1.715 local terms energy: -106.908957 where: bonds (distance) C4'-P energy: -8.504 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 11.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -610.839640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.839640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.164794 (E_RNA) where: Base-Base interactions energy: -442.821 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.002 local terms energy: -168.341683 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -28.262 tors. eta vs tors. theta energy: -49.438 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: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -600.038808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.038808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.451854 (E_RNA) where: Base-Base interactions energy: -436.201 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.008 local terms energy: -164.242107 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -47.496 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: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -604.450893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.450893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.840592 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.000 local terms energy: -161.813197 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.845 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: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -573.633963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.633963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051444 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -165.221 Base-Backbone interact. energy: 3.634 local terms energy: -143.146134 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -38.952 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: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -553.635884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.635884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269113 (E_RNA) where: Base-Base interactions energy: -399.887 where: short stacking energy: -140.126 Base-Backbone interact. energy: 0.274 local terms energy: -154.656873 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -42.116 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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -537.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.590814 (E_RNA) where: Base-Base interactions energy: -401.587 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.393 local terms energy: -136.611387 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.680 (S_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: 133 Temperature: 1.200000 Total energy: -550.553736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.097898 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -154.512 Base-Backbone interact. energy: 2.768 local terms energy: -150.145859 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -506.197624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.197624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.029979 (E_RNA) where: Base-Base interactions energy: -373.528 where: short stacking energy: -136.879 Base-Backbone interact. energy: 0.157 local terms energy: -137.658407 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 4.832 (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: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -502.640856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.640856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.122923 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -135.193 Base-Backbone interact. energy: 1.470 local terms energy: -133.644216 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 3.482 (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: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -394.334576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.334576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.184583 (E_RNA) where: Base-Base interactions energy: -289.616 where: short stacking energy: -93.836 Base-Backbone interact. energy: -0.334 local terms energy: -108.234097 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -24.063 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -621.184099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.184099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.314663 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.280 local terms energy: -168.030957 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.410 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -600.994628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.094259 (E_RNA) where: Base-Base interactions energy: -442.054 where: short stacking energy: -165.278 Base-Backbone interact. energy: -0.001 local terms energy: -159.040149 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -48.768 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: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -595.186173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.186173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.696113 (E_RNA) where: Base-Base interactions energy: -431.192 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.014 local terms energy: -164.489196 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.972 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: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -574.080551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.080551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.475309 (E_RNA) where: Base-Base interactions energy: -422.343 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.098 local terms energy: -152.034135 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -38.448 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -553.286548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.286548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.688984 (E_RNA) where: Base-Base interactions energy: -408.682 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.511 local terms energy: -144.495486 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -39.912 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: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -543.856429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224299 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -148.065 Base-Backbone interact. energy: 0.163 local terms energy: -144.127930 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -43.151 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -545.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771692 (E_RNA) where: Base-Base interactions energy: -395.122 where: short stacking energy: -146.588 Base-Backbone interact. energy: 1.298 local terms energy: -151.947643 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.891 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: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -527.380292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.380292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.834467 (E_RNA) where: Base-Base interactions energy: -397.109 where: short stacking energy: -144.121 Base-Backbone interact. energy: -0.351 local terms energy: -131.374452 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.535 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -498.447949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.447949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.713210 (E_RNA) where: Base-Base interactions energy: -369.091 where: short stacking energy: -125.799 Base-Backbone interact. energy: -0.854 local terms energy: -129.768446 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -404.515484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.515484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.345881 (E_RNA) where: Base-Base interactions energy: -311.197 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.161 local terms energy: -102.987667 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -22.651 Dist. restrs. and SS energy: 9.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -608.237875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.237875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.380853 (E_RNA) where: Base-Base interactions energy: -448.513 where: short stacking energy: -169.463 Base-Backbone interact. energy: -0.444 local terms energy: -159.424421 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.118 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: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -616.367886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.367886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.595560 (E_RNA) where: Base-Base interactions energy: -449.279 where: short stacking energy: -173.685 Base-Backbone interact. energy: -0.002 local terms energy: -167.315179 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -50.635 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -601.881216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.027836 (E_RNA) where: Base-Base interactions energy: -450.109 where: short stacking energy: -175.397 Base-Backbone interact. energy: 0.656 local terms energy: -152.575647 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.402 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -565.286682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815137 (E_RNA) where: Base-Base interactions energy: -413.051 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.128 local terms energy: -152.636276 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -571.512963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.512963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.374885 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.877 local terms energy: -144.703917 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -42.157 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -532.249290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717422 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.374 local terms energy: -143.113449 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -38.843 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: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -538.749707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.375755 (E_RNA) where: Base-Base interactions energy: -392.360 where: short stacking energy: -142.654 Base-Backbone interact. energy: 0.061 local terms energy: -147.093595 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -516.019963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.019963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.426376 (E_RNA) where: Base-Base interactions energy: -392.426 where: short stacking energy: -148.368 Base-Backbone interact. energy: 0.609 local terms energy: -125.609570 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.406 (S_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: 135 Temperature: 1.300000 Total energy: -508.210590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.210590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.693616 (E_RNA) where: Base-Base interactions energy: -383.982 where: short stacking energy: -142.410 Base-Backbone interact. energy: 5.442 local terms energy: -132.154179 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -417.573322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.573322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.721079 (E_RNA) where: Base-Base interactions energy: -312.614 where: short stacking energy: -110.400 Base-Backbone interact. energy: -0.141 local terms energy: -107.966470 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -616.243078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.243078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.412438 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.002 local terms energy: -166.386164 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -604.046723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.046723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.238093 (E_RNA) where: Base-Base interactions energy: -451.197 where: short stacking energy: -167.944 Base-Backbone interact. energy: -0.003 local terms energy: -153.037983 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -47.463 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: 136 Temperature: 1.000000 Total energy: -603.855361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.953407 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.043 local terms energy: -158.781106 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.582 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -559.241135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.241135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695029 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.149 local terms energy: -151.046131 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -40.748 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -549.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.499283 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.306 local terms energy: -134.216727 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -42.233 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: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -550.628028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786559 (E_RNA) where: Base-Base interactions energy: -420.009 where: short stacking energy: -150.910 Base-Backbone interact. energy: -1.603 local terms energy: -130.174607 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -40.543 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -500.213797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.213797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.007295 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -141.281 Base-Backbone interact. energy: 1.096 local terms energy: -119.356647 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -523.999426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.999426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345489 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.738 local terms energy: -139.034282 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -506.074168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.074168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.389717 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -138.660 Base-Backbone interact. energy: 3.128 local terms energy: -133.115327 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 2.316 (S_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: 136 Temperature: 1.350000 Total energy: -401.850277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.850277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.664794 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -110.095 Base-Backbone interact. energy: 3.425 local terms energy: -107.300170 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -24.669 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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -605.671145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.671145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.842217 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.007 local terms energy: -160.729050 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -47.838 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: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -597.234495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.234495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.403807 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.216 local terms energy: -154.636800 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -603.757627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.757627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.893405 (E_RNA) where: Base-Base interactions energy: -445.995 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.014 local terms energy: -157.885043 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -34.962 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -52.984 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: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -574.755109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372109 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -152.777 Base-Backbone interact. energy: 0.619 local terms energy: -156.227460 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -554.751482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648647 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -155.338 Base-Backbone interact. energy: 0.703 local terms energy: -148.336864 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -558.689817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.689817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.113034 (E_RNA) where: Base-Base interactions energy: -412.660 where: short stacking energy: -146.571 Base-Backbone interact. energy: -1.737 local terms energy: -144.715793 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -41.312 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -504.700118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.700118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.034154 (E_RNA) where: Base-Base interactions energy: -378.608 where: short stacking energy: -139.660 Base-Backbone interact. energy: 2.377 local terms energy: -129.802839 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 1.334 (S_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: 137 Temperature: 1.250000 Total energy: -508.659584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.659584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.572331 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -137.710 Base-Backbone interact. energy: -0.689 local terms energy: -126.642442 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -40.042 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -520.512335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.599195 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -149.411 Base-Backbone interact. energy: 0.620 local terms energy: -126.506853 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -399.000803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.000803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.398471 (E_RNA) where: Base-Base interactions energy: -309.783 where: short stacking energy: -105.135 Base-Backbone interact. energy: 1.324 local terms energy: -93.939268 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -22.024 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -612.392191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.392191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.727192 (E_RNA) where: Base-Base interactions energy: -447.168 where: short stacking energy: -172.265 Base-Backbone interact. energy: -0.055 local terms energy: -165.504868 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.213 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: 2, replica: 9 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -607.378062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.378062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.788072 (E_RNA) where: Base-Base interactions energy: -448.721 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.001 local terms energy: -159.065710 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.619 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: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -574.927248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.927248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.605785 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.360 local terms energy: -151.299362 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -591.155289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.155289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423647 (E_RNA) where: Base-Base interactions energy: -441.134 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.000 local terms energy: -150.289788 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.257 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: 6 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -567.409010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.854398 (E_RNA) where: Base-Base interactions energy: -421.669 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.908 local terms energy: -145.278151 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -38.505 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -554.126111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.908280 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -155.724 Base-Backbone interact. energy: -0.713 local terms energy: -140.152666 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -41.819 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -517.740561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.956778 (E_RNA) where: Base-Base interactions energy: -384.184 where: short stacking energy: -139.601 Base-Backbone interact. energy: -1.385 local terms energy: -136.387891 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -509.791728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741297 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.276 local terms energy: -135.099694 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.497 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: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -522.998854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.998854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.779255 (E_RNA) where: Base-Base interactions energy: -394.321 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.112 local terms energy: -131.756736 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -405.849909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.849909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.156659 (E_RNA) where: Base-Base interactions energy: -299.494 where: short stacking energy: -100.668 Base-Backbone interact. energy: 0.597 local terms energy: -110.258915 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.300076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.300076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.439449 (E_RNA) where: Base-Base interactions energy: -448.988 where: short stacking energy: -167.822 Base-Backbone interact. energy: -0.001 local terms energy: -159.450648 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -48.874 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: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -574.872929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.872929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381342 (E_RNA) where: Base-Base interactions energy: -424.031 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.487 local terms energy: -150.863360 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -40.313 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711539 (E_RNA) where: Base-Base interactions energy: -440.397 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.049 local terms energy: -154.266472 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -568.227009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.227009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.485459 (E_RNA) where: Base-Base interactions energy: -424.489 where: short stacking energy: -160.262 Base-Backbone interact. energy: -0.014 local terms energy: -143.983013 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -590.992603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.992603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443228 (E_RNA) where: Base-Base interactions energy: -436.674 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.003 local terms energy: -154.766708 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.368 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: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -534.723860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.388767 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -149.375 Base-Backbone interact. energy: -0.549 local terms energy: -133.208019 where: bonds (distance) C4'-P energy: -22.245 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -35.839 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: 7, replica: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -531.317487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.317487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.084271 (E_RNA) where: Base-Base interactions energy: -403.430 where: short stacking energy: -146.988 Base-Backbone interact. energy: 1.932 local terms energy: -130.586048 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -524.691110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.691110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318589 (E_RNA) where: Base-Base interactions energy: -395.416 where: short stacking energy: -143.805 Base-Backbone interact. energy: 7.291 local terms energy: -137.193638 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.701 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: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -495.555279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.555279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.815385 (E_RNA) where: Base-Base interactions energy: -369.080 where: short stacking energy: -139.087 Base-Backbone interact. energy: -0.224 local terms energy: -129.511332 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -419.194102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.194102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.623955 (E_RNA) where: Base-Base interactions energy: -323.942 where: short stacking energy: -111.506 Base-Backbone interact. energy: -1.522 local terms energy: -99.159929 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 5.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -599.325425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.325425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.642524 (E_RNA) where: Base-Base interactions energy: -448.659 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.001 local terms energy: -150.982549 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.110 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: 140 Temperature: 0.950000 Total energy: -585.571404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.571404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200414 (E_RNA) where: Base-Base interactions energy: -435.898 where: short stacking energy: -156.347 Base-Backbone interact. energy: 0.761 local terms energy: -151.063487 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -41.671 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: 140 Temperature: 1.000000 Total energy: -595.446470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.850475 (E_RNA) where: Base-Base interactions energy: -442.546 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.162 local terms energy: -153.142039 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -49.449 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: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -561.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384385 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -160.530 Base-Backbone interact. energy: 2.811 local terms energy: -147.343194 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -592.383350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.383350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840547 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.301 local terms energy: -163.127630 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -50.209 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -543.222530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.222530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.917490 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -151.981 Base-Backbone interact. energy: 0.829 local terms energy: -129.943436 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.695 (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: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -526.267903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.737443 (E_RNA) where: Base-Base interactions energy: -395.424 where: short stacking energy: -143.791 Base-Backbone interact. energy: 0.701 local terms energy: -132.014388 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -41.559 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -514.190719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.674894 (E_RNA) where: Base-Base interactions energy: -378.848 where: short stacking energy: -130.401 Base-Backbone interact. energy: 0.477 local terms energy: -138.304073 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -39.869 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -503.356401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.808267 (E_RNA) where: Base-Base interactions energy: -384.493 where: short stacking energy: -140.323 Base-Backbone interact. energy: -1.225 local terms energy: -118.089684 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -37.251 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: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -435.660916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.660916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.681066 (E_RNA) where: Base-Base interactions energy: -331.884 where: short stacking energy: -114.509 Base-Backbone interact. energy: 1.434 local terms energy: -110.230776 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -599.801487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.801487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.110701 (E_RNA) where: Base-Base interactions energy: -438.435 where: short stacking energy: -165.804 Base-Backbone interact. energy: -1.391 local terms energy: -160.284560 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -614.264347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.264347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.365326 (E_RNA) where: Base-Base interactions energy: -449.080 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.005 local terms energy: -165.279992 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.574 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: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -581.264446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.112600 (E_RNA) where: Base-Base interactions energy: -423.948 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.713 local terms energy: -157.452276 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -42.340 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: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -596.262420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.262420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.502403 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -172.143 Base-Backbone interact. energy: -0.124 local terms energy: -160.628968 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -556.699203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916918 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -150.641 Base-Backbone interact. energy: -0.776 local terms energy: -142.924500 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -42.980 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: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -537.575406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.575406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154730 (E_RNA) where: Base-Base interactions energy: -401.979 where: short stacking energy: -148.871 Base-Backbone interact. energy: 1.095 local terms energy: -137.845714 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -534.275117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298892 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -148.891 Base-Backbone interact. energy: 8.601 local terms energy: -137.312371 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -41.923 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -507.774740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.774740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.273243 (E_RNA) where: Base-Base interactions energy: -373.232 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.677 local terms energy: -135.364655 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -504.974643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.974643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.416106 (E_RNA) where: Base-Base interactions energy: -377.955 where: short stacking energy: -144.808 Base-Backbone interact. energy: -1.194 local terms energy: -128.266149 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -37.880 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: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -435.127035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.127035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.963073 (E_RNA) where: Base-Base interactions energy: -333.062 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.337 local terms energy: -107.564028 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -611.931309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.931309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554549 (E_RNA) where: Base-Base interactions energy: -440.456 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.042 local terms energy: -172.056264 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -53.410 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: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -600.039629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.415419 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.001 local terms energy: -162.012878 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -603.568939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.097207 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.000 local terms energy: -165.286519 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -567.021531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.308322 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -161.614 Base-Backbone interact. energy: 0.692 local terms energy: -142.769937 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -42.068 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -537.498261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.498261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.335482 (E_RNA) where: Base-Base interactions energy: -396.065 where: short stacking energy: -146.723 Base-Backbone interact. energy: 5.796 local terms energy: -148.066328 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.373 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: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -549.887986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.226086 (E_RNA) where: Base-Base interactions energy: -416.728 where: short stacking energy: -152.649 Base-Backbone interact. energy: 4.481 local terms energy: -137.979435 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -528.859609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.859609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.374997 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -146.106 Base-Backbone interact. energy: -2.127 local terms energy: -130.283771 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -38.458 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: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -525.034739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.034739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.285121 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -145.276 Base-Backbone interact. energy: 2.847 local terms energy: -142.966668 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -500.842653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.842653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.979403 (E_RNA) where: Base-Base interactions energy: -368.514 where: short stacking energy: -127.735 Base-Backbone interact. energy: -0.582 local terms energy: -132.883653 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -406.916260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.916260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.282953 (E_RNA) where: Base-Base interactions energy: -316.391 where: short stacking energy: -111.562 Base-Backbone interact. energy: -0.056 local terms energy: -98.835372 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -25.637 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -614.241364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.241364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.592288 (E_RNA) where: Base-Base interactions energy: -453.835 where: short stacking energy: -172.998 Base-Backbone interact. energy: -0.003 local terms energy: -160.754142 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -605.810142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.810142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.098319 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -173.039 Base-Backbone interact. energy: -0.042 local terms energy: -164.741423 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -600.485911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669499 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.353 local terms energy: -161.801260 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -568.026610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.026610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805096 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.256 local terms energy: -152.453702 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -33.229 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -38.983 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -540.060753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.060753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.992306 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.044 local terms energy: -151.894349 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -549.645241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189902 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -158.693 Base-Backbone interact. energy: 7.200 local terms energy: -139.569834 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -41.123 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: 7, replica: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -526.045445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.045445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632279 (E_RNA) where: Base-Base interactions energy: -402.199 where: short stacking energy: -142.621 Base-Backbone interact. energy: -1.642 local terms energy: -124.790670 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -39.833 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: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -528.412314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.412314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.292164 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -142.435 Base-Backbone interact. energy: 0.399 local terms energy: -138.633523 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 3.880 (S_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: 143 Temperature: 1.300000 Total energy: -505.318340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.318340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.347931 (E_RNA) where: Base-Base interactions energy: -376.766 where: short stacking energy: -135.542 Base-Backbone interact. energy: 0.492 local terms energy: -130.073011 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -38.283 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: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -408.313333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.313333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.860411 (E_RNA) where: Base-Base interactions energy: -302.196 where: short stacking energy: -104.052 Base-Backbone interact. energy: 0.245 local terms energy: -112.909673 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -610.000595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.000595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307134 (E_RNA) where: Base-Base interactions energy: -442.119 where: short stacking energy: -168.877 Base-Backbone interact. energy: -0.369 local terms energy: -167.819387 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -609.595331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.595331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.676432 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.001 local terms energy: -167.781942 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -49.924 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -597.021185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.021185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296882 (E_RNA) where: Base-Base interactions energy: -435.084 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.042 local terms energy: -162.170516 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -50.910 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -572.103073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.103073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.728698 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -155.813 Base-Backbone interact. energy: 0.826 local terms energy: -147.153649 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -42.346 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -563.662944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.662944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.396369 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -157.515 Base-Backbone interact. energy: 0.889 local terms energy: -144.554820 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -543.829386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.829386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.951677 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -153.746 Base-Backbone interact. energy: 0.539 local terms energy: -138.568365 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -37.877 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -533.887660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047337 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -139.740 Base-Backbone interact. energy: 1.382 local terms energy: -145.750437 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -534.980598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573455 (E_RNA) where: Base-Base interactions energy: -403.493 where: short stacking energy: -153.942 Base-Backbone interact. energy: -0.289 local terms energy: -131.791703 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -39.085 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: 9, replica: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -504.731000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.731000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.208800 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -140.716 Base-Backbone interact. energy: -0.081 local terms energy: -124.838679 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -39.009 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: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -419.974870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.974870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.473589 (E_RNA) where: Base-Base interactions energy: -307.414 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.537 local terms energy: -119.521891 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 7.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.286906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.286906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.361620 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -165.349 Base-Backbone interact. energy: -0.001 local terms energy: -172.413520 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -599.582944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.582944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.765395 (E_RNA) where: Base-Base interactions energy: -446.597 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.241 local terms energy: -152.927379 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -596.890226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.890226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047701 (E_RNA) where: Base-Base interactions energy: -440.245 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.238 local terms energy: -156.564540 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -574.306215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.179424 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -152.667 Base-Backbone interact. energy: 1.118 local terms energy: -152.164123 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -42.745 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -559.752067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.752067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.307210 (E_RNA) where: Base-Base interactions energy: -421.684 where: short stacking energy: -154.307 Base-Backbone interact. energy: 1.666 local terms energy: -140.289665 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -531.773219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.409796 (E_RNA) where: Base-Base interactions energy: -402.286 where: short stacking energy: -147.313 Base-Backbone interact. energy: -1.212 local terms energy: -128.911394 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -8.475 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -534.411698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.411698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656886 (E_RNA) where: Base-Base interactions energy: -395.480 where: short stacking energy: -146.629 Base-Backbone interact. energy: 2.260 local terms energy: -142.436469 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -493.452385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.452385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.144958 (E_RNA) where: Base-Base interactions energy: -370.203 where: short stacking energy: -126.998 Base-Backbone interact. energy: 0.309 local terms energy: -124.250924 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -37.373 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: 9, replica: 5 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -526.498933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.498933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.011696 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.073 local terms energy: -133.925716 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -458.655849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.655849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.591220 (E_RNA) where: Base-Base interactions energy: -349.266 where: short stacking energy: -122.141 Base-Backbone interact. energy: -2.185 local terms energy: -113.140305 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -608.074530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.074530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.170216 (E_RNA) where: Base-Base interactions energy: -455.841 where: short stacking energy: -173.623 Base-Backbone interact. energy: -0.000 local terms energy: -152.436724 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -605.668212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.668212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.898054 (E_RNA) where: Base-Base interactions energy: -448.963 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.001 local terms energy: -156.933544 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -593.059311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.059311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.587093 (E_RNA) where: Base-Base interactions energy: -435.455 where: short stacking energy: -169.740 Base-Backbone interact. energy: -0.001 local terms energy: -158.130961 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -574.526127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.526127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.141120 (E_RNA) where: Base-Base interactions energy: -429.078 where: short stacking energy: -156.229 Base-Backbone interact. energy: 0.440 local terms energy: -146.503128 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -528.140265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.140265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.120753 (E_RNA) where: Base-Base interactions energy: -392.871 where: short stacking energy: -144.937 Base-Backbone interact. energy: -1.005 local terms energy: -138.244805 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -37.186 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: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -558.158457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444467 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.161 local terms energy: -134.968946 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -40.897 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -540.402368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.402368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.916085 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -140.978 Base-Backbone interact. energy: -0.084 local terms energy: -136.744260 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -489.203970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.433065 (E_RNA) where: Base-Base interactions energy: -356.477 where: short stacking energy: -124.265 Base-Backbone interact. energy: -0.292 local terms energy: -133.664569 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -34.769 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: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -519.424853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.451518 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -143.472 Base-Backbone interact. energy: -2.042 local terms energy: -129.788665 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -436.227909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.227909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.675232 (E_RNA) where: Base-Base interactions energy: -327.464 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.363 local terms energy: -113.847800 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 5.447 (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: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -610.799128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.799128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.800607 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -163.759623 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -601.629870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.827983 (E_RNA) where: Base-Base interactions energy: -445.924 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.280 local terms energy: -155.624018 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -47.628 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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -609.558122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.558122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.678974 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.000 local terms energy: -167.405310 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -28.454 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -558.799142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975211 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -145.924 Base-Backbone interact. energy: -1.336 local terms energy: -146.193775 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -39.729 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -561.641692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.641692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.743186 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -153.631 Base-Backbone interact. energy: 5.880 local terms energy: -148.987504 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -44.859 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -544.991630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.991630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.823766 (E_RNA) where: Base-Base interactions energy: -418.572 where: short stacking energy: -153.655 Base-Backbone interact. energy: 0.312 local terms energy: -127.694261 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -552.672058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.298799 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -153.140 Base-Backbone interact. energy: 1.638 local terms energy: -132.362759 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -40.774 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -534.935597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.573897 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -145.982 Base-Backbone interact. energy: -1.536 local terms energy: -138.202539 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -504.369730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.369730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.372834 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.132 local terms energy: -129.688452 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 1.003 (S_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: -425.758509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.758509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.341740 (E_RNA) where: Base-Base interactions energy: -325.799 where: short stacking energy: -121.563 Base-Backbone interact. energy: -0.576 local terms energy: -110.966511 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 11.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -609.071576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.071576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.438343 (E_RNA) where: Base-Base interactions energy: -445.985 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.001 local terms energy: -163.452290 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.455 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.184837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.184837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.221180 (E_RNA) where: Base-Base interactions energy: -450.777 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.003 local terms energy: -147.441836 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -601.475501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.475501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678952 (E_RNA) where: Base-Base interactions energy: -442.149 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.000 local terms energy: -159.529533 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -35.153 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -537.278266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.278266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.312897 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -148.881 Base-Backbone interact. energy: 2.081 local terms energy: -136.359904 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -547.652549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.652549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.866137 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -144.516 Base-Backbone interact. energy: 0.891 local terms energy: -135.304917 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.214 (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: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -555.059950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.059950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737140 (E_RNA) where: Base-Base interactions energy: -418.708 where: short stacking energy: -151.008 Base-Backbone interact. energy: 3.875 local terms energy: -140.903667 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -38.738 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: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -547.705224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271023 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -148.607 Base-Backbone interact. energy: 1.179 local terms energy: -141.410363 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -40.130 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -536.543551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.543551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.754698 (E_RNA) where: Base-Base interactions energy: -412.372 where: short stacking energy: -149.589 Base-Backbone interact. energy: 3.953 local terms energy: -129.009806 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -33.893 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -486.567397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.567397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.082079 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -131.853 Base-Backbone interact. energy: -0.264 local terms energy: -120.302345 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -421.967288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.967288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.100947 (E_RNA) where: Base-Base interactions energy: -315.701 where: short stacking energy: -115.998 Base-Backbone interact. energy: 0.352 local terms energy: -112.751899 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -28.271 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: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -615.839088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.839088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.388741 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.042 local terms energy: -165.728996 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -619.077926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.077926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.194735 (E_RNA) where: Base-Base interactions energy: -456.146 where: short stacking energy: -178.365 Base-Backbone interact. energy: -0.575 local terms energy: -162.474674 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -51.019 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -590.243814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.548934 (E_RNA) where: Base-Base interactions energy: -435.822 where: short stacking energy: -168.695 Base-Backbone interact. energy: -0.057 local terms energy: -154.670116 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -49.525 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: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -545.267679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.915488 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -139.352 Base-Backbone interact. energy: 0.741 local terms energy: -150.656826 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -41.286 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -535.816547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.816547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.303264 (E_RNA) where: Base-Base interactions energy: -402.226 where: short stacking energy: -144.291 Base-Backbone interact. energy: -0.034 local terms energy: -134.550287 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -37.106 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -565.451794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.451794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.717745 (E_RNA) where: Base-Base interactions energy: -416.268 where: short stacking energy: -157.312 Base-Backbone interact. energy: -1.135 local terms energy: -148.314763 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -43.992 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: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -539.206251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.206251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.819672 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -149.760 Base-Backbone interact. energy: -1.007 local terms energy: -128.872379 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -38.553 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: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -543.777671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.777671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.960785 (E_RNA) where: Base-Base interactions energy: -399.441 where: short stacking energy: -144.014 Base-Backbone interact. energy: 1.089 local terms energy: -145.608413 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -39.574 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: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -502.635853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.635853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.456389 (E_RNA) where: Base-Base interactions energy: -370.601 where: short stacking energy: -133.361 Base-Backbone interact. energy: -0.388 local terms energy: -137.467188 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -39.651 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: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -415.810302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.810302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.806805 (E_RNA) where: Base-Base interactions energy: -327.302 where: short stacking energy: -117.646 Base-Backbone interact. energy: 3.853 local terms energy: -95.358020 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -617.981272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.981272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.058978 (E_RNA) where: Base-Base interactions energy: -451.695 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.002 local terms energy: -166.362681 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -604.368295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.368295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.607273 (E_RNA) where: Base-Base interactions energy: -449.364 where: short stacking energy: -174.353 Base-Backbone interact. energy: -0.000 local terms energy: -155.243038 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -51.416 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -606.525012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.525012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.875820 (E_RNA) where: Base-Base interactions energy: -448.623 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.156 local terms energy: -158.096193 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -564.264506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359684 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -153.879 Base-Backbone interact. energy: -1.486 local terms energy: -140.266890 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -532.474154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.640577 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -143.969 Base-Backbone interact. energy: 1.984 local terms energy: -139.094294 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -551.302952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.302952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.620362 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -138.331 Base-Backbone interact. energy: 0.484 local terms energy: -140.748738 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -41.662 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -526.043584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.043584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754935 (E_RNA) where: Base-Base interactions energy: -394.874 where: short stacking energy: -144.180 Base-Backbone interact. energy: 0.340 local terms energy: -132.221348 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -38.094 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: 8, replica: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -535.593495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.593495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070083 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -153.515 Base-Backbone interact. energy: 0.679 local terms energy: -135.650650 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 1.477 (S_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: 150 Temperature: 1.300000 Total energy: -513.277233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.277233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.000461 (E_RNA) where: Base-Base interactions energy: -373.562 where: short stacking energy: -126.994 Base-Backbone interact. energy: -0.104 local terms energy: -140.334480 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -450.286872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.286872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.259754 (E_RNA) where: Base-Base interactions energy: -344.630 where: short stacking energy: -128.395 Base-Backbone interact. energy: 1.160 local terms energy: -109.789938 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -616.765230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.765230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.783515 (E_RNA) where: Base-Base interactions energy: -454.279 where: short stacking energy: -176.197 Base-Backbone interact. energy: -0.002 local terms energy: -162.502589 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -609.394771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.394771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691270 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -170.052 Base-Backbone interact. energy: -0.204 local terms energy: -165.924708 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -593.002821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083535 (E_RNA) where: Base-Base interactions energy: -437.711 where: short stacking energy: -163.748 Base-Backbone interact. energy: -0.001 local terms energy: -155.371115 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -544.313001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.313001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.616532 (E_RNA) where: Base-Base interactions energy: -408.703 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.295 local terms energy: -136.395704 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -553.516071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.516071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.185527 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -152.948 Base-Backbone interact. energy: 0.467 local terms energy: -142.673137 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -41.591 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: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -549.413026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217855 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.694 local terms energy: -145.801168 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -41.491 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -536.403366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.652339 (E_RNA) where: Base-Base interactions energy: -395.919 where: short stacking energy: -146.449 Base-Backbone interact. energy: -1.983 local terms energy: -140.782707 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -522.913517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.402696 (E_RNA) where: Base-Base interactions energy: -388.581 where: short stacking energy: -140.298 Base-Backbone interact. energy: -1.136 local terms energy: -137.685472 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.608 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: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -528.721604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.721604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.061404 (E_RNA) where: Base-Base interactions energy: -410.603 where: short stacking energy: -152.283 Base-Backbone interact. energy: 0.320 local terms energy: -119.778352 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 1.340 (S_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: 151 Temperature: 1.350000 Total energy: -436.852512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.852512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.518378 (E_RNA) where: Base-Base interactions energy: -333.461 where: short stacking energy: -114.192 Base-Backbone interact. energy: 1.045 local terms energy: -110.102933 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.907873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.907873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.975441 (E_RNA) where: Base-Base interactions energy: -449.315 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.156 local terms energy: -162.503865 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -51.505 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: 152 Temperature: 0.950000 Total energy: -611.724788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.724788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.125661 (E_RNA) where: Base-Base interactions energy: -445.760 where: short stacking energy: -172.162 Base-Backbone interact. energy: -0.157 local terms energy: -166.209243 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -35.788 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.142 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -595.400104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.555302 (E_RNA) where: Base-Base interactions energy: -442.108 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -153.446245 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -554.767003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.990045 (E_RNA) where: Base-Base interactions energy: -421.283 where: short stacking energy: -149.997 Base-Backbone interact. energy: 2.477 local terms energy: -137.515201 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -559.455675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.455675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885320 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -153.782 Base-Backbone interact. energy: -0.940 local terms energy: -141.261746 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -543.481969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730346 (E_RNA) where: Base-Base interactions energy: -404.587 where: short stacking energy: -151.093 Base-Backbone interact. energy: -1.380 local terms energy: -138.763028 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 1.248 (S_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: 152 Temperature: 1.200000 Total energy: -527.716856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.716856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.277008 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -141.569 Base-Backbone interact. energy: -0.985 local terms energy: -136.301732 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -35.182 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -533.109445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.109445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.608394 (E_RNA) where: Base-Base interactions energy: -393.549 where: short stacking energy: -147.436 Base-Backbone interact. energy: 2.270 local terms energy: -143.339628 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -518.209246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.058345 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -149.256 Base-Backbone interact. energy: 0.040 local terms energy: -121.893203 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -37.853 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: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -425.827563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.827563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.527881 (E_RNA) where: Base-Base interactions energy: -323.097 where: short stacking energy: -113.644 Base-Backbone interact. energy: 0.426 local terms energy: -107.857233 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -31.766 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -613.449315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.449315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.646810 (E_RNA) where: Base-Base interactions energy: -447.566 where: short stacking energy: -171.686 Base-Backbone interact. energy: -0.008 local terms energy: -166.072763 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -51.408 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -605.023192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.023192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.301765 (E_RNA) where: Base-Base interactions energy: -441.978 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.123 local terms energy: -163.200529 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -596.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.705105 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -176.406 Base-Backbone interact. energy: -0.091 local terms energy: -155.745072 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.386 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -568.341126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.341126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.726799 (E_RNA) where: Base-Base interactions energy: -429.113 where: short stacking energy: -161.850 Base-Backbone interact. energy: 1.786 local terms energy: -141.399369 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -535.446197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.446197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736258 (E_RNA) where: Base-Base interactions energy: -391.924 where: short stacking energy: -141.828 Base-Backbone interact. energy: -0.427 local terms energy: -144.733331 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -535.465016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.465016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.938712 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -142.976 Base-Backbone interact. energy: -1.127 local terms energy: -140.333857 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -516.744341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.744341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.381697 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -142.587 Base-Backbone interact. energy: -1.057 local terms energy: -126.511368 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -534.094781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.094781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.142969 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -150.371 Base-Backbone interact. energy: -0.636 local terms energy: -132.783573 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 4.048 (S_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: 153 Temperature: 1.300000 Total energy: -520.007002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.007002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963667 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -141.078 Base-Backbone interact. energy: -2.226 local terms energy: -132.656945 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -36.279 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: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -440.542171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.542171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.940900 (E_RNA) where: Base-Base interactions energy: -338.033 where: short stacking energy: -120.218 Base-Backbone interact. energy: 0.779 local terms energy: -109.687212 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -611.792098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.792098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.298440 (E_RNA) where: Base-Base interactions energy: -441.392 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.000 local terms energy: -170.906092 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -611.578005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.578005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.923404 (E_RNA) where: Base-Base interactions energy: -448.302 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.364 local terms energy: -163.257411 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -597.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.344748 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -172.574 Base-Backbone interact. energy: -0.575 local terms energy: -154.139083 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -564.258658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699079 (E_RNA) where: Base-Base interactions energy: -422.264 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.428 local terms energy: -142.007796 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -40.722 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: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -544.494036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.494036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.992402 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.408 local terms energy: -143.158610 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -38.734 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -545.382944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.382944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.996658 (E_RNA) where: Base-Base interactions energy: -398.958 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.615 local terms energy: -150.423564 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -40.225 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -540.234289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.234289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.207030 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -149.718 Base-Backbone interact. energy: 2.812 local terms energy: -135.171500 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.737 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -518.062568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.062568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.773703 (E_RNA) where: Base-Base interactions energy: -389.802 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.252 local terms energy: -129.719788 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -39.709 Dist. restrs. and SS energy: 1.711 (S_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: 154 Temperature: 1.300000 Total energy: -518.414389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.414389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813116 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -148.639 Base-Backbone interact. energy: 10.311 local terms energy: -131.456925 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -35.626 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -453.918024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.918024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.281049 (E_RNA) where: Base-Base interactions energy: -346.400 where: short stacking energy: -126.594 Base-Backbone interact. energy: 5.326 local terms energy: -119.207021 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -29.227 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -608.295778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.672453 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.002 local terms energy: -162.595350 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -50.285 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -606.825420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.038849 (E_RNA) where: Base-Base interactions energy: -446.688 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.000 local terms energy: -160.350498 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -596.053435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.053435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362226 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.001 local terms energy: -160.191641 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -50.190 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -541.987872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.987872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.003666 (E_RNA) where: Base-Base interactions energy: -405.497 where: short stacking energy: -145.832 Base-Backbone interact. energy: -0.399 local terms energy: -137.107511 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -557.168070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938963 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -160.052 Base-Backbone interact. energy: 2.859 local terms energy: -136.315191 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -534.059483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.059483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.035766 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -154.246 Base-Backbone interact. energy: 0.483 local terms energy: -134.371362 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -42.518 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: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -541.592264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232853 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -149.906 Base-Backbone interact. energy: 4.591 local terms energy: -132.974028 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -39.432 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -542.205994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.205994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.540917 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -148.611 Base-Backbone interact. energy: -0.039 local terms energy: -137.159769 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.563 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -505.150040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.150040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.137549 (E_RNA) where: Base-Base interactions energy: -384.509 where: short stacking energy: -140.564 Base-Backbone interact. energy: 1.253 local terms energy: -123.881430 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 1.988 (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: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -435.557106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.557106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.616178 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -109.245 Base-Backbone interact. energy: 7.308 local terms energy: -120.335142 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -617.170423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.170423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.426006 (E_RNA) where: Base-Base interactions energy: -443.993 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.001 local terms energy: -173.431891 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -26.919 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -614.589557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.589557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.822390 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -173.019 Base-Backbone interact. energy: -0.000 local terms energy: -170.417467 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.874 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -608.293231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.293231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653696 (E_RNA) where: Base-Base interactions energy: -440.976 where: short stacking energy: -168.400 Base-Backbone interact. energy: 0.001 local terms energy: -167.678858 where: bonds (distance) C4'-P energy: -31.545 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -545.932081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.889045 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.317 local terms energy: -150.605562 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -36.544 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: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -559.807493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.577653 (E_RNA) where: Base-Base interactions energy: -418.687 where: short stacking energy: -153.531 Base-Backbone interact. energy: -1.155 local terms energy: -140.735411 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -40.161 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: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -534.650631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.567720 (E_RNA) where: Base-Base interactions energy: -393.815 where: short stacking energy: -143.344 Base-Backbone interact. energy: -0.899 local terms energy: -140.853537 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -38.823 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -540.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.079796 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.319 local terms energy: -138.336965 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.461 (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: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -536.797357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.797357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.287573 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -141.733 Base-Backbone interact. energy: 4.403 local terms energy: -133.987360 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -39.792 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -510.093531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.442865 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.966 local terms energy: -122.095600 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -432.598822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.598822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.656060 (E_RNA) where: Base-Base interactions energy: -316.685 where: short stacking energy: -118.622 Base-Backbone interact. energy: 1.644 local terms energy: -123.614826 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -618.508748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.508748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.964462 (E_RNA) where: Base-Base interactions energy: -448.848 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.198 local terms energy: -169.918834 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.269 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -606.794539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.794539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.972277 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -173.085 Base-Backbone interact. energy: 0.614 local terms energy: -158.215506 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -49.731 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: 157 Temperature: 1.000000 Total energy: -602.293696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.293696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.598625 (E_RNA) where: Base-Base interactions energy: -445.253 where: short stacking energy: -170.907 Base-Backbone interact. energy: -0.002 local terms energy: -158.470999 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -569.295920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.295920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.739446 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -161.201 Base-Backbone interact. energy: -1.004 local terms energy: -140.815411 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -41.833 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: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -535.515969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.515969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.903132 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -146.592 Base-Backbone interact. energy: -1.124 local terms energy: -133.763401 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -542.858024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.858024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.936072 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -157.077 Base-Backbone interact. energy: 2.266 local terms energy: -133.303438 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -516.339608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.339608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634112 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -137.834 Base-Backbone interact. energy: -0.532 local terms energy: -118.191145 where: bonds (distance) C4'-P energy: -10.904 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -38.725 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: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -533.920940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.920940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960644 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -156.499 Base-Backbone interact. energy: 0.639 local terms energy: -126.827770 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -524.323867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.323867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699344 (E_RNA) where: Base-Base interactions energy: -400.854 where: short stacking energy: -148.572 Base-Backbone interact. energy: 0.477 local terms energy: -127.322066 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 3.375 (S_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: 157 Temperature: 1.350000 Total energy: -414.525718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.525718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.814263 (E_RNA) where: Base-Base interactions energy: -315.815 where: short stacking energy: -105.745 Base-Backbone interact. energy: 2.474 local terms energy: -105.473839 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -29.518 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -615.507298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.507298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.548013 (E_RNA) where: Base-Base interactions energy: -443.964 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.578 local terms energy: -171.006502 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -605.334997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.334997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.943146 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -169.204 Base-Backbone interact. energy: -0.041 local terms energy: -162.239774 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.941 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -596.719621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.719621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.286726 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.898 local terms energy: -162.445168 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -569.630992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.315247 (E_RNA) where: Base-Base interactions energy: -428.808 where: short stacking energy: -154.628 Base-Backbone interact. energy: 3.091 local terms energy: -144.598396 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -41.087 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: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -551.158980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.158980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669190 (E_RNA) where: Base-Base interactions energy: -414.000 where: short stacking energy: -154.492 Base-Backbone interact. energy: 0.379 local terms energy: -138.592555 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -539.691966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.691966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641391 (E_RNA) where: Base-Base interactions energy: -392.340 where: short stacking energy: -147.277 Base-Backbone interact. energy: -0.384 local terms energy: -150.439918 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -544.260168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.260168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986328 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -153.401 Base-Backbone interact. energy: 2.226 local terms energy: -143.736473 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 2.726 (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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -522.010521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.010521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.679173 (E_RNA) where: Base-Base interactions energy: -382.033 where: short stacking energy: -130.253 Base-Backbone interact. energy: 0.831 local terms energy: -141.477763 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -38.779 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: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -500.616514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.100401 (E_RNA) where: Base-Base interactions energy: -374.661 where: short stacking energy: -135.499 Base-Backbone interact. energy: 0.806 local terms energy: -130.245454 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -450.128482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.128482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.406103 (E_RNA) where: Base-Base interactions energy: -344.922 where: short stacking energy: -125.325 Base-Backbone interact. energy: -0.372 local terms energy: -106.112346 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.219 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -611.185370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.185370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.267610 (E_RNA) where: Base-Base interactions energy: -450.262 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -161.004906 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -616.619723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.619723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.118987 (E_RNA) where: Base-Base interactions energy: -446.271 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.412 local terms energy: -170.436016 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -50.108 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: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -596.730893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.730893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.792714 (E_RNA) where: Base-Base interactions energy: -439.932 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.174 local terms energy: -157.689125 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -560.375579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.375579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.406658 (E_RNA) where: Base-Base interactions energy: -422.243 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.647 local terms energy: -137.870078 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -560.903732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564708 (E_RNA) where: Base-Base interactions energy: -421.343 where: short stacking energy: -159.996 Base-Backbone interact. energy: 6.544 local terms energy: -146.766040 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -551.377738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757137 (E_RNA) where: Base-Base interactions energy: -419.917 where: short stacking energy: -155.078 Base-Backbone interact. energy: -1.416 local terms energy: -130.424331 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -39.723 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: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -520.106897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.106897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.319763 (E_RNA) where: Base-Base interactions energy: -386.135 where: short stacking energy: -142.000 Base-Backbone interact. energy: 0.129 local terms energy: -134.313538 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -37.567 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -523.469991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.469991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.324337 (E_RNA) where: Base-Base interactions energy: -391.692 where: short stacking energy: -137.547 Base-Backbone interact. energy: -0.407 local terms energy: -132.225205 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -38.133 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: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -501.606492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.606492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.073214 (E_RNA) where: Base-Base interactions energy: -379.830 where: short stacking energy: -137.298 Base-Backbone interact. energy: 3.136 local terms energy: -127.379865 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 2.467 (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: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -427.128212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.128212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.005732 (E_RNA) where: Base-Base interactions energy: -321.203 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.448 local terms energy: -113.354490 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -620.946737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.946737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.047896 (E_RNA) where: Base-Base interactions energy: -456.151 where: short stacking energy: -177.485 Base-Backbone interact. energy: -0.124 local terms energy: -164.772295 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.510 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -604.769006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.769006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.856648 (E_RNA) where: Base-Base interactions energy: -448.686 where: short stacking energy: -170.600 Base-Backbone interact. energy: -0.122 local terms energy: -156.049039 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -597.861695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.861695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.274443 (E_RNA) where: Base-Base interactions energy: -439.777 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.003 local terms energy: -158.496101 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -48.261 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -566.281124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.051022 (E_RNA) where: Base-Base interactions energy: -416.554 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.375 local terms energy: -150.122195 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -41.124 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -561.890837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.890837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386352 (E_RNA) where: Base-Base interactions energy: -427.580 where: short stacking energy: -156.176 Base-Backbone interact. energy: 1.141 local terms energy: -135.947511 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -39.085 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: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -555.118948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.404683 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.689 local terms energy: -137.971266 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -41.067 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -524.960958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.960958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.473041 (E_RNA) where: Base-Base interactions energy: -391.468 where: short stacking energy: -141.942 Base-Backbone interact. energy: 0.356 local terms energy: -137.768206 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -512.881318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.881318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.357097 (E_RNA) where: Base-Base interactions energy: -375.219 where: short stacking energy: -129.844 Base-Backbone interact. energy: -2.628 local terms energy: -136.509826 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -505.880984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.880984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.614933 (E_RNA) where: Base-Base interactions energy: -373.125 where: short stacking energy: -131.750 Base-Backbone interact. energy: 4.196 local terms energy: -138.686740 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -38.504 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: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -422.614860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.614860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.942375 (E_RNA) where: Base-Base interactions energy: -333.713 where: short stacking energy: -117.750 Base-Backbone interact. energy: 0.869 local terms energy: -97.098175 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -616.079773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.079773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.521063 (E_RNA) where: Base-Base interactions energy: -442.291 where: short stacking energy: -171.486 Base-Backbone interact. energy: -0.291 local terms energy: -173.938102 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.661 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: 2, replica: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -619.693405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.693405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.968464 (E_RNA) where: Base-Base interactions energy: -453.904 where: short stacking energy: -170.614 Base-Backbone interact. energy: 0.825 local terms energy: -166.888743 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.510 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: 161 Temperature: 1.000000 Total energy: -595.353811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.353811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.615010 (E_RNA) where: Base-Base interactions energy: -431.873 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.460 local terms energy: -166.430997 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -566.042432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.042432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.529648 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.434 local terms energy: -143.534659 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -570.040059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.489498 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.204 local terms energy: -140.825721 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -560.835145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.835145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.324402 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -144.903 Base-Backbone interact. energy: 0.337 local terms energy: -155.319576 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -39.918 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -527.851976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.851976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.559580 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -144.410 Base-Backbone interact. energy: 2.671 local terms energy: -135.376106 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -39.472 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -511.992759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.992759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.114544 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -138.223 Base-Backbone interact. energy: 3.254 local terms energy: -141.552670 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 5.122 (S_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: 161 Temperature: 1.300000 Total energy: -499.489115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061717 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -134.752 Base-Backbone interact. energy: 1.294 local terms energy: -122.301136 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -39.405 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: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -450.905524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.905524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.250169 (E_RNA) where: Base-Base interactions energy: -350.964 where: short stacking energy: -117.489 Base-Backbone interact. energy: 3.211 local terms energy: -106.497307 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -614.824607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.824607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.205858 (E_RNA) where: Base-Base interactions energy: -450.444 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.160 local terms energy: -164.601697 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -598.973245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.973245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.290761 (E_RNA) where: Base-Base interactions energy: -436.660 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.526 local terms energy: -162.104998 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -50.013 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -596.078171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.078171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377611 (E_RNA) where: Base-Base interactions energy: -449.475 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.215 local terms energy: -147.130808 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -569.920467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.920467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818927 (E_RNA) where: Base-Base interactions energy: -424.971 where: short stacking energy: -155.811 Base-Backbone interact. energy: 0.074 local terms energy: -145.921832 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -553.191688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.997636 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -150.480 Base-Backbone interact. energy: 2.333 local terms energy: -146.104798 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -42.338 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: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -571.494593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.857094 (E_RNA) where: Base-Base interactions energy: -427.357 where: short stacking energy: -159.767 Base-Backbone interact. energy: 1.032 local terms energy: -145.532153 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -42.292 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: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -508.292276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.292276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.549556 (E_RNA) where: Base-Base interactions energy: -381.793 where: short stacking energy: -131.575 Base-Backbone interact. energy: 1.514 local terms energy: -131.270187 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -41.373 Dist. restrs. and SS energy: 3.257 (S_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: 162 Temperature: 1.250000 Total energy: -524.580403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.580403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558578 (E_RNA) where: Base-Base interactions energy: -385.564 where: short stacking energy: -145.295 Base-Backbone interact. energy: 1.891 local terms energy: -142.885080 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -504.307414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.307414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072638 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.800 local terms energy: -127.901961 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -39.696 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: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -430.012471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.012471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534383 (E_RNA) where: Base-Base interactions energy: -343.744 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.406 local terms energy: -88.384791 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -608.671121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.671121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.015376 (E_RNA) where: Base-Base interactions energy: -447.125 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.576 local terms energy: -161.314923 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -52.467 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -608.002971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.002971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.124777 (E_RNA) where: Base-Base interactions energy: -446.420 where: short stacking energy: -172.684 Base-Backbone interact. energy: -0.002 local terms energy: -162.943560 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -593.427382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.427382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.886235 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.002 local terms energy: -155.030888 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -49.426 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -562.333814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.333814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896364 (E_RNA) where: Base-Base interactions energy: -425.302 where: short stacking energy: -155.626 Base-Backbone interact. energy: 3.182 local terms energy: -140.776862 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -42.503 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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -545.493535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.493535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.452906 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -147.315 Base-Backbone interact. energy: 1.173 local terms energy: -137.531524 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -41.704 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: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -543.254509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.254509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888758 (E_RNA) where: Base-Base interactions energy: -408.856 where: short stacking energy: -147.819 Base-Backbone interact. energy: 1.774 local terms energy: -137.005537 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -532.665714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.665714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.925528 (E_RNA) where: Base-Base interactions energy: -400.322 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.237 local terms energy: -133.366284 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -39.707 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -518.184678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.184678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405897 (E_RNA) where: Base-Base interactions energy: -395.151 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.343 local terms energy: -123.912068 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -503.564908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.564908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.687841 (E_RNA) where: Base-Base interactions energy: -374.914 where: short stacking energy: -142.276 Base-Backbone interact. energy: 1.884 local terms energy: -131.658337 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -405.641573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.641573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.396063 (E_RNA) where: Base-Base interactions energy: -297.752 where: short stacking energy: -103.241 Base-Backbone interact. energy: 1.554 local terms energy: -121.197910 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 11.754 (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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -606.919659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.340067 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -172.494 Base-Backbone interact. energy: -0.122 local terms energy: -158.484933 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -600.918110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.545239 (E_RNA) where: Base-Base interactions energy: -439.377 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.002 local terms energy: -162.167033 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.782 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: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -571.482667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.934616 (E_RNA) where: Base-Base interactions energy: -438.191 where: short stacking energy: -159.035 Base-Backbone interact. energy: 1.807 local terms energy: -135.550903 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -38.433 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -605.898055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.898055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.042741 (E_RNA) where: Base-Base interactions energy: -448.578 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.657 local terms energy: -156.807556 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -565.727672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089808 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -153.743 Base-Backbone interact. energy: 0.249 local terms energy: -146.153613 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -40.561 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: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -542.195209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.195209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347255 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -139.821 Base-Backbone interact. energy: -1.794 local terms energy: -141.590958 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -534.154330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.154330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.273847 (E_RNA) where: Base-Base interactions energy: -402.182 where: short stacking energy: -144.747 Base-Backbone interact. energy: 2.006 local terms energy: -134.097758 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.956 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -492.574224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.574224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.047435 (E_RNA) where: Base-Base interactions energy: -367.630 where: short stacking energy: -135.167 Base-Backbone interact. energy: -0.220 local terms energy: -127.197540 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.473 (S_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: 164 Temperature: 1.300000 Total energy: -505.184118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.184118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.767509 (E_RNA) where: Base-Base interactions energy: -388.629 where: short stacking energy: -132.887 Base-Backbone interact. energy: 0.403 local terms energy: -117.542111 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -420.040661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.040661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.807065 (E_RNA) where: Base-Base interactions energy: -333.101 where: short stacking energy: -125.032 Base-Backbone interact. energy: 4.444 local terms energy: -94.149995 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -611.086398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.086398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.346650 (E_RNA) where: Base-Base interactions energy: -446.306 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.213 local terms energy: -164.827641 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.507 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: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -608.870299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.870299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.022556 (E_RNA) where: Base-Base interactions energy: -445.405 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.157 local terms energy: -163.460169 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.908 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -567.245194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.245194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.942861 (E_RNA) where: Base-Base interactions energy: -420.412 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.754 local terms energy: -146.777235 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -585.116847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.116847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.122971 (E_RNA) where: Base-Base interactions energy: -428.815 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.214 local terms energy: -157.094187 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -558.629077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478532 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -157.327 Base-Backbone interact. energy: -1.186 local terms energy: -135.625281 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -41.034 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: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -542.865861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.865861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.130466 (E_RNA) where: Base-Base interactions energy: -403.459 where: short stacking energy: -151.525 Base-Backbone interact. energy: -0.386 local terms energy: -139.285478 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.028 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: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -546.832369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.451492 (E_RNA) where: Base-Base interactions energy: -402.050 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.798 local terms energy: -144.602756 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -40.306 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: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -522.301215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.301215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016843 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -146.233 Base-Backbone interact. energy: -1.478 local terms energy: -124.347236 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -513.983972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.983972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.367255 (E_RNA) where: Base-Base interactions energy: -394.659 where: short stacking energy: -146.921 Base-Backbone interact. energy: 2.597 local terms energy: -123.305543 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -35.145 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: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -445.524527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.524527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.191378 (E_RNA) where: Base-Base interactions energy: -338.745 where: short stacking energy: -112.974 Base-Backbone interact. energy: -0.782 local terms energy: -109.665113 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 3.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -612.821446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.821446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.094291 (E_RNA) where: Base-Base interactions energy: -450.921 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.362 local terms energy: -161.811082 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -48.517 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: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -603.192887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.192887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.761231 (E_RNA) where: Base-Base interactions energy: -443.166 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.211 local terms energy: -160.384141 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -573.164957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.164957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.452677 (E_RNA) where: Base-Base interactions energy: -428.725 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.561 local terms energy: -144.167540 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.006 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: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -595.398808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.634275 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.157 local terms energy: -157.747757 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -542.317749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.317749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.710828 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -149.849 Base-Backbone interact. energy: 6.169 local terms energy: -137.993393 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -39.711 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -556.546827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.546827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787493 (E_RNA) where: Base-Base interactions energy: -416.684 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.078 local terms energy: -140.026167 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -41.540 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -525.292283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.292283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.800970 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -145.741 Base-Backbone interact. energy: -0.161 local terms energy: -139.079122 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -40.184 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: 5 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -546.572003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984888 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -145.816 Base-Backbone interact. energy: 0.059 local terms energy: -141.209830 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -40.035 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -509.304572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.304572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.245715 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.365 local terms energy: -137.446158 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -450.560570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.560570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.036752 (E_RNA) where: Base-Base interactions energy: -331.629 where: short stacking energy: -126.020 Base-Backbone interact. energy: 1.488 local terms energy: -126.895364 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -32.989 Dist. restrs. and SS energy: 6.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -617.245085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.245085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.342447 (E_RNA) where: Base-Base interactions energy: -450.162 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.165 local terms energy: -167.015649 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -583.465906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.465906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711288 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -166.283 Base-Backbone interact. energy: 0.038 local terms energy: -148.914888 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -41.970 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: 9 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -603.493585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.493585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.659195 (E_RNA) where: Base-Base interactions energy: -452.772 where: short stacking energy: -167.150 Base-Backbone interact. energy: -0.002 local terms energy: -150.885471 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -554.828331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.828331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.358890 (E_RNA) where: Base-Base interactions energy: -403.382 where: short stacking energy: -151.873 Base-Backbone interact. energy: 0.197 local terms energy: -152.174588 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -41.940 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: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -594.730459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.730459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.982815 (E_RNA) where: Base-Base interactions energy: -435.553 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.592 local terms energy: -158.838377 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -47.057 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -556.049923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.049923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851055 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.163 local terms energy: -148.245671 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -39.931 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -529.867536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.867536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033493 (E_RNA) where: Base-Base interactions energy: -402.787 where: short stacking energy: -148.497 Base-Backbone interact. energy: -0.829 local terms energy: -128.417080 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.079 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: 8, replica: 5 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -533.176041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.176041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.868342 (E_RNA) where: Base-Base interactions energy: -399.947 where: short stacking energy: -140.927 Base-Backbone interact. energy: 1.413 local terms energy: -136.032941 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -499.938969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.938969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.596420 (E_RNA) where: Base-Base interactions energy: -374.408 where: short stacking energy: -136.308 Base-Backbone interact. energy: 1.452 local terms energy: -130.640224 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 3.657 (S_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: 167 Temperature: 1.350000 Total energy: -439.151240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.151240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.422190 (E_RNA) where: Base-Base interactions energy: -330.125 where: short stacking energy: -114.274 Base-Backbone interact. energy: -1.331 local terms energy: -112.966772 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 5.271 (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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -614.088257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.088257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.474212 (E_RNA) where: Base-Base interactions energy: -443.988 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.575 local terms energy: -169.911186 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -579.589703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.882459 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -161.594 Base-Backbone interact. energy: 0.661 local terms energy: -138.573995 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -41.718 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: 168 Temperature: 1.000000 Total energy: -594.769076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.222837 (E_RNA) where: Base-Base interactions energy: -440.133 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.293 local terms energy: -154.797149 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -564.871068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.505523 (E_RNA) where: Base-Base interactions energy: -415.739 where: short stacking energy: -152.245 Base-Backbone interact. energy: 1.968 local terms energy: -151.734637 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -40.472 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: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -583.907415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.907415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.031032 (E_RNA) where: Base-Base interactions energy: -435.005 where: short stacking energy: -165.960 Base-Backbone interact. energy: -0.165 local terms energy: -148.860849 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -46.933 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -554.156379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.156379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.489588 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -149.713 Base-Backbone interact. energy: 1.809 local terms energy: -136.601018 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -540.735223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.735223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.662500 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -145.030 Base-Backbone interact. energy: 1.961 local terms energy: -132.007818 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -27.295 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.927 (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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -519.604774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.604774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.301924 (E_RNA) where: Base-Base interactions energy: -385.023 where: short stacking energy: -137.918 Base-Backbone interact. energy: 0.102 local terms energy: -135.380740 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -491.129397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.129397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093708 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -128.173 Base-Backbone interact. energy: 2.225 local terms energy: -125.706093 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 2.964 (S_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: 168 Temperature: 1.350000 Total energy: -495.236777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.236777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600294 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -132.669 Base-Backbone interact. energy: 2.345 local terms energy: -130.675719 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -38.680 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: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -617.835276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.835276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.051042 (E_RNA) where: Base-Base interactions energy: -452.125 where: short stacking energy: -171.257 Base-Backbone interact. energy: -0.238 local terms energy: -166.128730 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -607.289238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.289238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.395581 (E_RNA) where: Base-Base interactions energy: -445.829 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.002 local terms energy: -161.796651 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -576.377828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.377828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949913 (E_RNA) where: Base-Base interactions energy: -429.211 where: short stacking energy: -159.660 Base-Backbone interact. energy: 0.992 local terms energy: -148.730277 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -589.356826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.356826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.699612 (E_RNA) where: Base-Base interactions energy: -434.489 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.002 local terms energy: -155.208259 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.723 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: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -550.737897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.890854 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -146.556 Base-Backbone interact. energy: 1.661 local terms energy: -135.194610 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -545.156012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.156012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268241 (E_RNA) where: Base-Base interactions energy: -412.067 where: short stacking energy: -150.968 Base-Backbone interact. energy: 1.388 local terms energy: -135.152570 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.112 (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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -545.323439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253148 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -149.482 Base-Backbone interact. energy: 1.298 local terms energy: -133.495706 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -39.947 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -510.378168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.378168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.182144 (E_RNA) where: Base-Base interactions energy: -390.211 where: short stacking energy: -142.524 Base-Backbone interact. energy: 1.183 local terms energy: -122.153991 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -36.627 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -493.724922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.724922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.854176 (E_RNA) where: Base-Base interactions energy: -364.746 where: short stacking energy: -137.913 Base-Backbone interact. energy: -0.533 local terms energy: -130.575138 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -41.199 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: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -496.753984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.753984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.822259 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -144.456 Base-Backbone interact. energy: 0.493 local terms energy: -122.296390 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 3.068 (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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -610.310121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.310121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496165 (E_RNA) where: Base-Base interactions energy: -446.055 where: short stacking energy: -175.168 Base-Backbone interact. energy: -0.003 local terms energy: -164.438836 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -52.948 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -602.477828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546603 (E_RNA) where: Base-Base interactions energy: -447.944 where: short stacking energy: -167.913 Base-Backbone interact. energy: -0.000 local terms energy: -154.933982 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -605.965770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.965770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.132521 (E_RNA) where: Base-Base interactions energy: -445.462 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.159 local terms energy: -160.511788 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -568.551019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647425 (E_RNA) where: Base-Base interactions energy: -421.047 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.256 local terms energy: -147.343748 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -567.845544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.297516 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -157.763 Base-Backbone interact. energy: -1.011 local terms energy: -142.443899 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -540.144638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.377449 (E_RNA) where: Base-Base interactions energy: -393.582 where: short stacking energy: -148.634 Base-Backbone interact. energy: -0.379 local terms energy: -146.416335 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -39.632 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -531.186970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.186970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.108727 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -151.630 Base-Backbone interact. energy: 1.309 local terms energy: -118.174114 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -12.054 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -38.322 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -505.058014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.058014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.406748 (E_RNA) where: Base-Base interactions energy: -384.058 where: short stacking energy: -139.875 Base-Backbone interact. energy: -0.284 local terms energy: -127.064188 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -494.364640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.364640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.534170 (E_RNA) where: Base-Base interactions energy: -371.968 where: short stacking energy: -131.701 Base-Backbone interact. energy: -0.045 local terms energy: -124.521983 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -32.684 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -491.707543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.707543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.529432 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.219 local terms energy: -117.794751 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -37.591 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: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.781423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.781423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.033958 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -169.360 Base-Backbone interact. energy: -0.002 local terms energy: -170.931914 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -604.996160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.183291 (E_RNA) where: Base-Base interactions energy: -438.453 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.042 local terms energy: -166.688313 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -49.355 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -604.292117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.606533 (E_RNA) where: Base-Base interactions energy: -442.812 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.000 local terms energy: -161.794088 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -561.626241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.294875 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -168.783 Base-Backbone interact. energy: 1.169 local terms energy: -137.704123 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -557.437950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.437950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160099 (E_RNA) where: Base-Base interactions energy: -411.296 where: short stacking energy: -154.554 Base-Backbone interact. energy: -0.042 local terms energy: -146.822188 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -40.306 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: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -537.483394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.076489 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -143.580 Base-Backbone interact. energy: 2.455 local terms energy: -145.021074 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -40.505 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: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -539.234470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.234470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.596859 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -156.790 Base-Backbone interact. energy: -0.865 local terms energy: -126.858072 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 1.362 (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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -504.443774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.443774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.381932 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -141.041 Base-Backbone interact. energy: 5.478 local terms energy: -136.029825 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -34.036 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: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -493.492125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.492125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155097 (E_RNA) where: Base-Base interactions energy: -378.690 where: short stacking energy: -140.806 Base-Backbone interact. energy: -1.395 local terms energy: -119.070076 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 5.663 (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: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -504.246058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.246058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.983720 (E_RNA) where: Base-Base interactions energy: -387.603 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.125 local terms energy: -118.256320 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -610.289608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.289608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.703893 (E_RNA) where: Base-Base interactions energy: -442.581 where: short stacking energy: -164.565 Base-Backbone interact. energy: -0.290 local terms energy: -167.833173 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -603.104216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.104216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.360404 (E_RNA) where: Base-Base interactions energy: -431.570 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.000 local terms energy: -171.790066 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -52.466 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: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -562.807382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.807382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.229624 (E_RNA) where: Base-Base interactions energy: -430.332 where: short stacking energy: -151.429 Base-Backbone interact. energy: 0.536 local terms energy: -133.433122 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -38.243 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: 172 Temperature: 1.050000 Total energy: -594.134618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.784651 (E_RNA) where: Base-Base interactions energy: -437.316 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.001 local terms energy: -157.814857 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -560.377971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.121931 (E_RNA) where: Base-Base interactions energy: -415.304 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.998 local terms energy: -144.819353 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -43.547 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: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -528.359848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.451755 (E_RNA) where: Base-Base interactions energy: -404.498 where: short stacking energy: -147.347 Base-Backbone interact. energy: -0.450 local terms energy: -123.504072 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -41.433 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -519.594302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.594302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.096072 (E_RNA) where: Base-Base interactions energy: -389.941 where: short stacking energy: -143.436 Base-Backbone interact. energy: 4.637 local terms energy: -134.791377 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -35.353 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -561.516602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.516602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.317104 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -148.325 Base-Backbone interact. energy: 5.195 local terms energy: -141.825047 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -40.446 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: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -516.929290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.929290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.084985 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -135.893 Base-Backbone interact. energy: 1.489 local terms energy: -138.427359 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -40.417 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: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -501.314960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.314960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.256731 (E_RNA) where: Base-Base interactions energy: -366.672 where: short stacking energy: -142.449 Base-Backbone interact. energy: 3.086 local terms energy: -139.670967 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -38.085 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: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -614.063789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.063789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.163020 (E_RNA) where: Base-Base interactions energy: -445.465 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.001 local terms energy: -168.697894 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -51.705 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -607.933379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.933379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.072682 (E_RNA) where: Base-Base interactions energy: -445.377 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.956844 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -572.455879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.455879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.959316 (E_RNA) where: Base-Base interactions energy: -426.054 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.603 local terms energy: -146.302183 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -41.017 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: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -593.184745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.184745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.407121 (E_RNA) where: Base-Base interactions energy: -443.187 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.001 local terms energy: -150.218929 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -557.562166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.562166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827165 (E_RNA) where: Base-Base interactions energy: -411.802 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.868 local terms energy: -145.157456 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -41.736 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -538.276447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.276447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910480 (E_RNA) where: Base-Base interactions energy: -394.477 where: short stacking energy: -144.501 Base-Backbone interact. energy: 0.024 local terms energy: -144.457311 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -39.429 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -518.555051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.555051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.040515 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -137.352 Base-Backbone interact. energy: -1.048 local terms energy: -124.038891 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -39.116 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -529.875139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.875139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.667059 (E_RNA) where: Base-Base interactions energy: -389.526 where: short stacking energy: -143.345 Base-Backbone interact. energy: -0.788 local terms energy: -140.352949 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -41.281 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -525.388883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.388883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.034689 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -147.976 Base-Backbone interact. energy: 3.799 local terms energy: -128.820862 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -38.916 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: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -487.420009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.420009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.442659 (E_RNA) where: Base-Base interactions energy: -366.239 where: short stacking energy: -133.039 Base-Backbone interact. energy: -1.647 local terms energy: -124.556951 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -616.048554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.048554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.237381 (E_RNA) where: Base-Base interactions energy: -445.087 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.000 local terms energy: -171.150434 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -51.778 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: 174 Temperature: 0.950000 Total energy: -608.106560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.106560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.164345 (E_RNA) where: Base-Base interactions energy: -453.892 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.007 local terms energy: -154.265322 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -48.043 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: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -595.680186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.680186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.777464 (E_RNA) where: Base-Base interactions energy: -430.027 where: short stacking energy: -161.139 Base-Backbone interact. energy: -0.157 local terms energy: -165.592980 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -49.548 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: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -567.141321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.141321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036356 (E_RNA) where: Base-Base interactions energy: -414.069 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.874 local terms energy: -153.093965 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -40.512 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -556.687248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.802812 (E_RNA) where: Base-Base interactions energy: -417.763 where: short stacking energy: -158.357 Base-Backbone interact. energy: 2.931 local terms energy: -142.970232 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -41.763 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -532.845458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.845458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624956 (E_RNA) where: Base-Base interactions energy: -406.625 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.143 local terms energy: -126.856947 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -39.427 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -550.967708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.967708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.434512 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -144.047 Base-Backbone interact. energy: 0.336 local terms energy: -145.107266 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -39.900 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: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -507.417861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.417861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.821815 (E_RNA) where: Base-Base interactions energy: -382.177 where: short stacking energy: -134.816 Base-Backbone interact. energy: 1.851 local terms energy: -127.495262 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -39.181 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -501.936171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.936171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.241455 (E_RNA) where: Base-Base interactions energy: -381.443 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.375 local terms energy: -122.423072 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -489.711159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.711159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.150117 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -139.861 Base-Backbone interact. energy: -0.519 local terms energy: -122.580019 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -609.886964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.886964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.133219 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.001 local terms energy: -167.564148 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -49.783 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: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -603.477506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528637 (E_RNA) where: Base-Base interactions energy: -447.552 where: short stacking energy: -171.435 Base-Backbone interact. energy: -0.123 local terms energy: -155.853301 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -607.148360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.148360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.413852 (E_RNA) where: Base-Base interactions energy: -441.950 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.411 local terms energy: -165.053094 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -47.919 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: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -562.182697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.182697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.797945 (E_RNA) where: Base-Base interactions energy: -420.778 where: short stacking energy: -149.433 Base-Backbone interact. energy: 2.941 local terms energy: -144.960748 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -565.597081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.745818 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -160.561 Base-Backbone interact. energy: 2.722 local terms energy: -144.507783 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -554.268152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.268152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.985955 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -157.043 Base-Backbone interact. energy: 0.064 local terms energy: -141.857970 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -551.604922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.604922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.953528 (E_RNA) where: Base-Base interactions energy: -412.970 where: short stacking energy: -153.273 Base-Backbone interact. energy: 0.711 local terms energy: -139.695285 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -38.882 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: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -506.844384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.490292 (E_RNA) where: Base-Base interactions energy: -372.248 where: short stacking energy: -136.037 Base-Backbone interact. energy: 0.983 local terms energy: -137.224807 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -528.033204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.033204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353687 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -149.121 Base-Backbone interact. energy: -1.036 local terms energy: -135.208664 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -485.223223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.223223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.460677 (E_RNA) where: Base-Base interactions energy: -363.448 where: short stacking energy: -136.402 Base-Backbone interact. energy: -0.151 local terms energy: -126.862189 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -610.387472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.387472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.764018 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -168.688023 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.302 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -602.758462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.758462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.591121 (E_RNA) where: Base-Base interactions energy: -447.377 where: short stacking energy: -170.170 Base-Backbone interact. energy: -0.024 local terms energy: -156.190432 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.309 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: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -594.918036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.918036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.135223 (E_RNA) where: Base-Base interactions energy: -442.430 where: short stacking energy: -168.508 Base-Backbone interact. energy: -0.157 local terms energy: -152.548383 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -48.893 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -549.111613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.111613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.480432 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.261 local terms energy: -139.832005 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -555.455236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.455236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.695200 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -155.605 Base-Backbone interact. energy: 2.629 local terms energy: -146.315652 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -39.416 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: 6, replica: 6 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -551.731566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390405 (E_RNA) where: Base-Base interactions energy: -409.196 where: short stacking energy: -151.471 Base-Backbone interact. energy: -0.150 local terms energy: -143.044737 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -529.936795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.929441 (E_RNA) where: Base-Base interactions energy: -390.153 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.421 local terms energy: -142.355756 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -495.434757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.434757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.142142 (E_RNA) where: Base-Base interactions energy: -365.125 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.930 local terms energy: -137.087429 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -506.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.408083 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -134.329 Base-Backbone interact. energy: -1.419 local terms energy: -135.794053 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -38.253 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -473.742761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.742761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.505203 (E_RNA) where: Base-Base interactions energy: -370.246 where: short stacking energy: -130.846 Base-Backbone interact. energy: 1.427 local terms energy: -107.685536 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -11.866 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -619.061411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.061411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.217064 (E_RNA) where: Base-Base interactions energy: -453.449 where: short stacking energy: -176.513 Base-Backbone interact. energy: -0.042 local terms energy: -165.725719 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -611.048305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.048305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.508439 (E_RNA) where: Base-Base interactions energy: -445.720 where: short stacking energy: -169.436 Base-Backbone interact. energy: -0.041 local terms energy: -165.747007 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -48.395 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -596.209695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.355925 (E_RNA) where: Base-Base interactions energy: -435.105 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.001 local terms energy: -161.249794 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -563.656500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.656500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386170 (E_RNA) where: Base-Base interactions energy: -421.964 where: short stacking energy: -153.445 Base-Backbone interact. energy: 3.220 local terms energy: -145.642060 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -40.908 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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -560.441531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.756873 (E_RNA) where: Base-Base interactions energy: -416.377 where: short stacking energy: -151.547 Base-Backbone interact. energy: 2.825 local terms energy: -147.204934 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -543.647477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.647477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.381021 (E_RNA) where: Base-Base interactions energy: -403.353 where: short stacking energy: -149.994 Base-Backbone interact. energy: 2.102 local terms energy: -143.130151 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -36.689 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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -512.961525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172221 (E_RNA) where: Base-Base interactions energy: -383.524 where: short stacking energy: -141.603 Base-Backbone interact. energy: 1.729 local terms energy: -132.377021 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.211 (S_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: -523.089638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.089638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.858776 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.102 local terms energy: -137.715531 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -501.915753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.915753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.914037 (E_RNA) where: Base-Base interactions energy: -380.964 where: short stacking energy: -143.643 Base-Backbone interact. energy: -0.386 local terms energy: -123.563888 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 2.998 (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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -497.547244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.547244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.141516 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -135.127 Base-Backbone interact. energy: -1.095 local terms energy: -123.520694 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -618.031134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.031134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.363290 (E_RNA) where: Base-Base interactions energy: -449.285 where: short stacking energy: -167.452 Base-Backbone interact. energy: -0.156 local terms energy: -168.933286 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -608.965387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.965387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.994623 (E_RNA) where: Base-Base interactions energy: -440.172 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.168 local terms energy: -168.654469 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -593.227164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.227164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.505339 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.003 local terms energy: -159.526624 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -576.582898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.582898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790703 (E_RNA) where: Base-Base interactions energy: -431.063 where: short stacking energy: -157.827 Base-Backbone interact. energy: 1.586 local terms energy: -147.314354 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -39.335 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -556.956478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527231 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.514 local terms energy: -129.162966 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -35.428 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: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -546.677465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.677465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326820 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -149.945 Base-Backbone interact. energy: 0.078 local terms energy: -139.798071 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -532.980447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.980447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.883643 (E_RNA) where: Base-Base interactions energy: -400.660 where: short stacking energy: -151.198 Base-Backbone interact. energy: -1.143 local terms energy: -132.081104 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -35.379 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: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -500.202960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.202960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.595618 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -144.340 Base-Backbone interact. energy: 0.638 local terms energy: -125.306807 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -504.156978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.156978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.000207 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -139.711 Base-Backbone interact. energy: 0.296 local terms energy: -134.994514 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -501.487240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.487240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.634905 (E_RNA) where: Base-Base interactions energy: -368.970 where: short stacking energy: -135.275 Base-Backbone interact. energy: 1.811 local terms energy: -140.475653 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.810185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.810185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.192949 (E_RNA) where: Base-Base interactions energy: -445.670 where: short stacking energy: -173.301 Base-Backbone interact. energy: -0.289 local terms energy: -166.234063 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -51.226 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: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -612.402101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.402101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.545114 (E_RNA) where: Base-Base interactions energy: -449.911 where: short stacking energy: -168.933 Base-Backbone interact. energy: -0.578 local terms energy: -162.056755 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -27.945 tors. eta vs tors. theta energy: -50.225 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: 179 Temperature: 1.000000 Total energy: -604.642071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.642071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.858645 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.003 local terms energy: -161.904760 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -49.895 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: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -562.392947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717468 (E_RNA) where: Base-Base interactions energy: -423.013 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.182 local terms energy: -139.522124 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -562.582900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.582900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213250 (E_RNA) where: Base-Base interactions energy: -420.281 where: short stacking energy: -157.496 Base-Backbone interact. energy: 0.120 local terms energy: -143.052481 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -40.208 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -548.801913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.801913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.061797 (E_RNA) where: Base-Base interactions energy: -411.284 where: short stacking energy: -146.547 Base-Backbone interact. energy: -1.185 local terms energy: -136.593388 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -38.076 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -539.090468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.090468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080780 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -147.343 Base-Backbone interact. energy: 0.096 local terms energy: -142.362273 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -38.984 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: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -531.715770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.715770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.065635 (E_RNA) where: Base-Base interactions energy: -394.434 where: short stacking energy: -148.122 Base-Backbone interact. energy: 0.686 local terms energy: -138.317688 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -36.554 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -498.557713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.512727 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.123 local terms energy: -121.536010 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -505.152131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.152131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.586028 (E_RNA) where: Base-Base interactions energy: -382.194 where: short stacking energy: -138.384 Base-Backbone interact. energy: 3.007 local terms energy: -126.398746 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -38.864 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: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -617.667911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.667911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.961391 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -172.223 Base-Backbone interact. energy: -0.360 local terms energy: -170.923855 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -603.054729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.054729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.378096 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -173.214 Base-Backbone interact. energy: -0.002 local terms energy: -160.775658 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -48.747 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: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -601.154105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.154105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.424486 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -168.991 Base-Backbone interact. energy: -0.002 local terms energy: -162.028708 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -557.105064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526424 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.308 local terms energy: -135.607656 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -565.027955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.027955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946743 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -156.782 Base-Backbone interact. energy: -1.306 local terms energy: -151.178519 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -39.418 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: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -539.634587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.634587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.428362 (E_RNA) where: Base-Base interactions energy: -406.632 where: short stacking energy: -150.749 Base-Backbone interact. energy: 0.068 local terms energy: -133.864316 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -37.772 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: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -543.474929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.474929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.153519 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -155.367 Base-Backbone interact. energy: 3.843 local terms energy: -139.453524 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -503.938466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.583716 (E_RNA) where: Base-Base interactions energy: -378.632 where: short stacking energy: -138.135 Base-Backbone interact. energy: 0.626 local terms energy: -127.577746 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -511.795019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.795019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.325085 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -136.556 Base-Backbone interact. energy: -0.886 local terms energy: -130.032011 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -493.335236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.335236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.769786 (E_RNA) where: Base-Base interactions energy: -371.838 where: short stacking energy: -135.339 Base-Backbone interact. energy: 0.800 local terms energy: -123.731623 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 1.435 (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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -608.128951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.128951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.204998 (E_RNA) where: Base-Base interactions energy: -441.195 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.042 local terms energy: -166.968466 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -607.237813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.237813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.391917 (E_RNA) where: Base-Base interactions energy: -441.840 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.122 local terms energy: -165.455737 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -590.437189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.437189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.276597 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -165.836 Base-Backbone interact. energy: -0.026 local terms energy: -156.206270 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -43.738 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -565.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230796 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.089 local terms energy: -149.700385 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -41.513 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -561.684222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.156560 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -147.359 Base-Backbone interact. energy: -0.196 local terms energy: -152.400980 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -546.456733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.456733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.278514 (E_RNA) where: Base-Base interactions energy: -406.999 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.511 local terms energy: -140.768277 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -37.180 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -532.978736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.978736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291397 (E_RNA) where: Base-Base interactions energy: -398.956 where: short stacking energy: -143.664 Base-Backbone interact. energy: 0.335 local terms energy: -134.669982 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -518.346393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.346393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.671057 (E_RNA) where: Base-Base interactions energy: -386.265 where: short stacking energy: -138.348 Base-Backbone interact. energy: -0.046 local terms energy: -132.360639 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -38.074 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: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -498.328083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.328083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.603019 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.904 local terms energy: -122.096652 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -37.693 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: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -493.128531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.128531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805448 (E_RNA) where: Base-Base interactions energy: -365.418 where: short stacking energy: -131.276 Base-Backbone interact. energy: 0.222 local terms energy: -128.610215 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.486 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -616.337085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.337085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.510020 (E_RNA) where: Base-Base interactions energy: -451.186 where: short stacking energy: -174.436 Base-Backbone interact. energy: -0.001 local terms energy: -165.322261 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.394 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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.897381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984118 (E_RNA) where: Base-Base interactions energy: -452.724 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.440 local terms energy: -149.820300 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -575.191425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.549712 (E_RNA) where: Base-Base interactions energy: -423.786 where: short stacking energy: -154.542 Base-Backbone interact. energy: -1.356 local terms energy: -150.407063 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -40.585 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -591.553657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.553657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.751850 (E_RNA) where: Base-Base interactions energy: -436.744 where: short stacking energy: -163.971 Base-Backbone interact. energy: -0.001 local terms energy: -155.006526 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -49.653 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: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -556.539094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.539094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552861 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -149.098 Base-Backbone interact. energy: -1.205 local terms energy: -149.728862 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -540.926954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.926954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.564908 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -149.357 Base-Backbone interact. energy: 2.232 local terms energy: -137.172413 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -545.428972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.428972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339044 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -151.503 Base-Backbone interact. energy: 2.506 local terms energy: -137.102055 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -41.319 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: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -512.655340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.655340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.536351 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -143.142 Base-Backbone interact. energy: 4.587 local terms energy: -129.572228 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -497.809182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.809182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.636698 (E_RNA) where: Base-Base interactions energy: -374.355 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.273 local terms energy: -126.008510 where: bonds (distance) C4'-P energy: -9.518 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -482.727444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.727444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.108399 (E_RNA) where: Base-Base interactions energy: -348.134 where: short stacking energy: -134.281 Base-Backbone interact. energy: 0.158 local terms energy: -136.132658 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.307027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.307027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.548663 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.213 local terms energy: -163.339538 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.216 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: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -576.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588940 (E_RNA) where: Base-Base interactions energy: -431.610 where: short stacking energy: -157.306 Base-Backbone interact. energy: 3.747 local terms energy: -148.725687 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -611.581797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.581797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.857206 (E_RNA) where: Base-Base interactions energy: -438.052 where: short stacking energy: -172.173 Base-Backbone interact. energy: -0.001 local terms energy: -173.804368 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -589.103688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.103688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.357515 (E_RNA) where: Base-Base interactions energy: -439.726 where: short stacking energy: -169.741 Base-Backbone interact. energy: -0.019 local terms energy: -149.612723 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.417 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: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -553.258334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.258334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560255 (E_RNA) where: Base-Base interactions energy: -417.339 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.414 local terms energy: -135.807448 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.429 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: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -537.957486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.957486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394082 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.543 local terms energy: -128.701477 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -553.513987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.513987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.011182 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -157.836 Base-Backbone interact. energy: 0.649 local terms energy: -138.600447 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.688 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: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -512.919902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.919902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.826076 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.083 local terms energy: -138.123985 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -529.944474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.944474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.576218 (E_RNA) where: Base-Base interactions energy: -398.059 where: short stacking energy: -143.615 Base-Backbone interact. energy: -1.315 local terms energy: -131.202685 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -40.370 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -475.727109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.727109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.078074 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -127.930 Base-Backbone interact. energy: -0.137 local terms energy: -125.130109 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -613.282876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.282876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.315643 (E_RNA) where: Base-Base interactions energy: -447.651 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.001 local terms energy: -165.664199 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -587.540247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.540247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.791877 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -155.672 Base-Backbone interact. energy: 2.958 local terms energy: -151.502134 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -595.566370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.566370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636423 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -169.241 Base-Backbone interact. energy: -0.042 local terms energy: -149.350912 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -592.801413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.032813 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -165.876 Base-Backbone interact. energy: -0.722 local terms energy: -158.918299 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -50.666 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: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -552.708356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.453447 (E_RNA) where: Base-Base interactions energy: -413.089 where: short stacking energy: -152.287 Base-Backbone interact. energy: 0.780 local terms energy: -141.144177 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -40.675 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: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -550.243680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698129 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.878 local terms energy: -144.855655 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.794 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: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -508.115599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.115599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.708914 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.905 local terms energy: -129.763839 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -535.005993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.005993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.775440 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -146.644 Base-Backbone interact. energy: 0.192 local terms energy: -132.530181 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -37.836 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: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -520.915029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.915029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.045076 (E_RNA) where: Base-Base interactions energy: -402.772 where: short stacking energy: -147.723 Base-Backbone interact. energy: -1.452 local terms energy: -117.820783 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -37.514 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: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -488.478503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.478503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.080253 (E_RNA) where: Base-Base interactions energy: -361.706 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.916 local terms energy: -128.458581 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -609.402199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.402199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.070155 (E_RNA) where: Base-Base interactions energy: -443.593 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.280 local terms energy: -166.197652 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.668 (S_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: 185 Temperature: 0.950000 Total energy: -603.098939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.098939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355021 (E_RNA) where: Base-Base interactions energy: -445.618 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.010 local terms energy: -157.727168 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.065 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -583.176639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.176639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.376766 (E_RNA) where: Base-Base interactions energy: -435.120 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.330 local terms energy: -147.927089 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -42.358 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: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -588.009029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.009029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.197636 (E_RNA) where: Base-Base interactions energy: -428.058 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.330 local terms energy: -159.809142 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -563.554993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899250 (E_RNA) where: Base-Base interactions energy: -417.146 where: short stacking energy: -155.425 Base-Backbone interact. energy: 3.435 local terms energy: -150.188257 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -43.460 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -573.674776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223783 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -163.009 Base-Backbone interact. energy: -1.053 local terms energy: -151.252351 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -498.024298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.024298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.729010 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.171 local terms energy: -134.745315 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 3.705 (S_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: 185 Temperature: 1.250000 Total energy: -537.272067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.272067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774819 (E_RNA) where: Base-Base interactions energy: -416.014 where: short stacking energy: -156.566 Base-Backbone interact. energy: 2.433 local terms energy: -124.193846 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -39.154 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: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -503.788259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.788259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.405167 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.796 local terms energy: -122.914481 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.943 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.617 (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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -461.418193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.418193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.430606 (E_RNA) where: Base-Base interactions energy: -343.707 where: short stacking energy: -121.069 Base-Backbone interact. energy: -0.422 local terms energy: -121.301102 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -611.326060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.326060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.462012 (E_RNA) where: Base-Base interactions energy: -451.156 where: short stacking energy: -174.450 Base-Backbone interact. energy: -0.049 local terms energy: -160.256846 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -608.144662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.144662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.423997 (E_RNA) where: Base-Base interactions energy: -446.727 where: short stacking energy: -169.044 Base-Backbone interact. energy: -0.163 local terms energy: -161.534395 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -602.033624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.033624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.216557 (E_RNA) where: Base-Base interactions energy: -443.783 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.031 local terms energy: -158.401869 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -565.776993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.776993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.429962 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.562 local terms energy: -143.089634 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -555.678084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.678084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565460 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -145.792 Base-Backbone interact. energy: 1.081 local terms energy: -152.522169 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -535.624187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.624187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.196910 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -143.061 Base-Backbone interact. energy: 0.394 local terms energy: -137.821856 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -39.523 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: 186 Temperature: 1.200000 Total energy: -536.592303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.592303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.183995 (E_RNA) where: Base-Base interactions energy: -397.385 where: short stacking energy: -150.407 Base-Backbone interact. energy: 2.742 local terms energy: -142.540972 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -39.102 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: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -503.935093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.935093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.836433 (E_RNA) where: Base-Base interactions energy: -376.994 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.307 local terms energy: -130.534679 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -492.885033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.885033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.215550 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.323 local terms energy: -120.299609 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.331 (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: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -512.754988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.754988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.565332 (E_RNA) where: Base-Base interactions energy: -371.195 where: short stacking energy: -136.126 Base-Backbone interact. energy: -1.658 local terms energy: -140.712555 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -41.370 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: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -615.625752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.625752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.992206 (E_RNA) where: Base-Base interactions energy: -453.637 where: short stacking energy: -173.642 Base-Backbone interact. energy: -0.002 local terms energy: -162.352764 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -48.878 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: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -603.253511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447399 (E_RNA) where: Base-Base interactions energy: -444.346 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -159.100736 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -599.569661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.569661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.966638 (E_RNA) where: Base-Base interactions energy: -441.746 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.002 local terms energy: -158.218371 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -49.245 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -568.684772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771238 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -157.572 Base-Backbone interact. energy: 0.263 local terms energy: -143.789550 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -38.514 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -561.217205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698277 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -159.667 Base-Backbone interact. energy: -1.180 local terms energy: -138.073321 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -37.900 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: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -541.895461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.895461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.241802 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -146.969 Base-Backbone interact. energy: 3.439 local terms energy: -133.412762 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -39.644 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -532.336222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.336222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.894721 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -155.773 Base-Backbone interact. energy: 0.206 local terms energy: -133.913046 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -41.712 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: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -490.956387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.956387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.624365 (E_RNA) where: Base-Base interactions energy: -358.387 where: short stacking energy: -138.488 Base-Backbone interact. energy: 0.145 local terms energy: -135.382700 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 2.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -488.926702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.926702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.774541 (E_RNA) where: Base-Base interactions energy: -371.056 where: short stacking energy: -133.817 Base-Backbone interact. energy: 0.244 local terms energy: -119.963103 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -33.369 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: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -518.478187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.478187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.319187 (E_RNA) where: Base-Base interactions energy: -400.174 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.952 local terms energy: -118.192475 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -38.940 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: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -607.751270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.999149 (E_RNA) where: Base-Base interactions energy: -447.529 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.065 local terms energy: -160.405844 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.536 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: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -591.372583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.372583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575035 (E_RNA) where: Base-Base interactions energy: -442.892 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.015 local terms energy: -148.668317 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -47.409 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: 188 Temperature: 1.000000 Total energy: -594.885632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.885632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.520258 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.041 local terms energy: -162.245147 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -51.998 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: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -567.430790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.929128 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -150.884 Base-Backbone interact. energy: 0.676 local terms energy: -140.397805 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -38.653 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: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -564.169949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779549 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -156.839 Base-Backbone interact. energy: 1.319 local terms energy: -137.129273 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -543.000881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.664501 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -150.344 Base-Backbone interact. energy: 2.212 local terms energy: -140.287071 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -543.523817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.635573 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -146.466 Base-Backbone interact. energy: 0.939 local terms energy: -141.050231 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -37.824 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: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -514.046707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.046707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.649690 (E_RNA) where: Base-Base interactions energy: -377.860 where: short stacking energy: -136.593 Base-Backbone interact. energy: -1.844 local terms energy: -136.946079 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -519.404531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.404531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.231837 (E_RNA) where: Base-Base interactions energy: -392.764 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.793 local terms energy: -127.674195 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -38.844 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: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -482.845086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.845086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.276211 (E_RNA) where: Base-Base interactions energy: -369.763 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.040 local terms energy: -114.473184 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -602.336071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.336071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.753486 (E_RNA) where: Base-Base interactions energy: -448.059 where: short stacking energy: -168.756 Base-Backbone interact. energy: -0.005 local terms energy: -154.689279 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -596.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821017 (E_RNA) where: Base-Base interactions energy: -443.639 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.239 local terms energy: -152.943688 where: bonds (distance) C4'-P energy: -27.947 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -597.970798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.284054 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -164.875 Base-Backbone interact. energy: -0.607 local terms energy: -160.889941 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.258 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -566.331841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980243 (E_RNA) where: Base-Base interactions energy: -422.134 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.830 local terms energy: -144.016984 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -41.537 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -556.283806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.074639 (E_RNA) where: Base-Base interactions energy: -414.363 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.177 local terms energy: -142.533803 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -530.539896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.539896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591827 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -156.481 Base-Backbone interact. energy: 3.238 local terms energy: -127.904543 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 1.052 (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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -535.596607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473568 (E_RNA) where: Base-Base interactions energy: -403.811 where: short stacking energy: -149.288 Base-Backbone interact. energy: 1.973 local terms energy: -139.254928 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -526.658560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.658560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864997 (E_RNA) where: Base-Base interactions energy: -416.794 where: short stacking energy: -149.779 Base-Backbone interact. energy: 1.426 local terms energy: -112.496972 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -41.093 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -506.482073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.482073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.569728 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -140.713 Base-Backbone interact. energy: -1.284 local terms energy: -125.889602 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -36.327 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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -507.294532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.294532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.825273 (E_RNA) where: Base-Base interactions energy: -370.915 where: short stacking energy: -133.564 Base-Backbone interact. energy: -0.010 local terms energy: -138.900490 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -43.926 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: 1, replica: 2 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -619.883428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.883428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.928313 (E_RNA) where: Base-Base interactions energy: -449.367 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.501 local terms energy: -170.059692 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -589.483559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.235193 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -167.178 Base-Backbone interact. energy: -0.481 local terms energy: -156.393713 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.084 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -602.215361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316488 (E_RNA) where: Base-Base interactions energy: -438.978 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.001 local terms energy: -163.337023 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.270 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: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -571.425446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.425446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.950725 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.979 local terms energy: -143.085406 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -41.930 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -548.676655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.676655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.194028 (E_RNA) where: Base-Base interactions energy: -414.297 where: short stacking energy: -149.350 Base-Backbone interact. energy: 2.310 local terms energy: -137.206673 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -38.037 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -530.961452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.961452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.739335 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.885 local terms energy: -126.120364 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -534.479232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.479232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.587727 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -147.707 Base-Backbone interact. energy: -0.725 local terms energy: -130.447788 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -514.848963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.978565 (E_RNA) where: Base-Base interactions energy: -379.602 where: short stacking energy: -136.678 Base-Backbone interact. energy: -0.153 local terms energy: -139.802068 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -470.401101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.641561 (E_RNA) where: Base-Base interactions energy: -361.330 where: short stacking energy: -126.351 Base-Backbone interact. energy: 1.552 local terms energy: -113.863525 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -8.065 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -31.577 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: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -472.373763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.373763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.157294 (E_RNA) where: Base-Base interactions energy: -347.245 where: short stacking energy: -125.005 Base-Backbone interact. energy: -1.279 local terms energy: -126.632882 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -598.941621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.348717 (E_RNA) where: Base-Base interactions energy: -445.924 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.001 local terms energy: -153.423673 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.062 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: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -602.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.321782 (E_RNA) where: Base-Base interactions energy: -440.872 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.001 local terms energy: -162.448530 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -49.972 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -598.817372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.937162 (E_RNA) where: Base-Base interactions energy: -435.028 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.007 local terms energy: -163.902540 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.543 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -572.847913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.847913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132762 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -151.575 Base-Backbone interact. energy: 1.545 local terms energy: -160.462762 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -37.134 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -536.194384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.194384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794329 (E_RNA) where: Base-Base interactions energy: -391.572 where: short stacking energy: -141.467 Base-Backbone interact. energy: 0.358 local terms energy: -146.579996 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -41.919 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -550.798548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.798548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.304608 (E_RNA) where: Base-Base interactions energy: -411.207 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.367 local terms energy: -139.730695 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -530.376328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.376328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915941 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.602 local terms energy: -127.246846 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 1.540 (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: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -509.734223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.734223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.149393 (E_RNA) where: Base-Base interactions energy: -379.471 where: short stacking energy: -147.557 Base-Backbone interact. energy: -1.137 local terms energy: -132.663112 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 3.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -448.732364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.732364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.288210 (E_RNA) where: Base-Base interactions energy: -341.930 where: short stacking energy: -125.961 Base-Backbone interact. energy: -0.445 local terms energy: -113.913322 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.987 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: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -487.646306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.646306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.686787 (E_RNA) where: Base-Base interactions energy: -366.553 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.095 local terms energy: -123.038646 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -35.179 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: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -605.317296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.317296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646492 (E_RNA) where: Base-Base interactions energy: -449.854 where: short stacking energy: -171.540 Base-Backbone interact. energy: -0.122 local terms energy: -155.670398 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -51.260 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -604.712546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.712546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.959431 (E_RNA) where: Base-Base interactions energy: -444.132 where: short stacking energy: -168.606 Base-Backbone interact. energy: -0.697 local terms energy: -160.130916 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -596.012897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.089047 (E_RNA) where: Base-Base interactions energy: -437.837 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.010 local terms energy: -158.241991 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -570.700359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.700359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.054007 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -161.296 Base-Backbone interact. energy: -2.524 local terms energy: -139.971734 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -40.349 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: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -553.164305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.164305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.443143 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -148.411 Base-Backbone interact. energy: 0.543 local terms energy: -140.725831 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -40.179 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -539.450926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438741 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -149.158 Base-Backbone interact. energy: 0.069 local terms energy: -133.401165 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -36.852 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -536.083413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.083413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015690 (E_RNA) where: Base-Base interactions energy: -407.707 where: short stacking energy: -150.988 Base-Backbone interact. energy: 1.339 local terms energy: -131.132032 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -516.842793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.842793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.169261 (E_RNA) where: Base-Base interactions energy: -387.740 where: short stacking energy: -142.018 Base-Backbone interact. energy: 2.350 local terms energy: -132.778603 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -36.894 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: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -505.543794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.543794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271733 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -138.841 Base-Backbone interact. energy: 0.540 local terms energy: -128.867747 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -34.620 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -467.517051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.517051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.970156 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -121.017 Base-Backbone interact. energy: 1.092 local terms energy: -143.185828 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -604.568364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.568364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793627 (E_RNA) where: Base-Base interactions energy: -442.959 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.041 local terms energy: -161.793356 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -50.905 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -600.317649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.317649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.498572 (E_RNA) where: Base-Base interactions energy: -445.669 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.044 local terms energy: -154.785237 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -49.421 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: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -598.572835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826089 (E_RNA) where: Base-Base interactions energy: -435.386 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.003 local terms energy: -163.437042 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -34.676 flat angles P-C4'-P energy: -27.657 tors. eta vs tors. theta energy: -47.904 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: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -568.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095125 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -155.546 Base-Backbone interact. energy: 0.946 local terms energy: -144.091985 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.979 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: 193 Temperature: 1.100000 Total energy: -560.950042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.527262 (E_RNA) where: Base-Base interactions energy: -420.434 where: short stacking energy: -158.685 Base-Backbone interact. energy: 4.423 local terms energy: -145.516586 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -40.806 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: 193 Temperature: 1.150000 Total energy: -515.070139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.070139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.863132 (E_RNA) where: Base-Base interactions energy: -381.430 where: short stacking energy: -141.214 Base-Backbone interact. energy: -0.188 local terms energy: -136.244301 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -521.093864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.093864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544941 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -135.460 Base-Backbone interact. energy: 0.970 local terms energy: -137.400921 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -511.290805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.290805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.974121 (E_RNA) where: Base-Base interactions energy: -380.312 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.628 local terms energy: -133.033461 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -509.721962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.358422 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -148.530 Base-Backbone interact. energy: 5.670 local terms energy: -123.738215 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -465.752128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.752128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.446641 (E_RNA) where: Base-Base interactions energy: -332.102 where: short stacking energy: -127.351 Base-Backbone interact. energy: 0.316 local terms energy: -141.660744 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 7.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -613.126333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.126333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.170118 (E_RNA) where: Base-Base interactions energy: -449.679 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.003 local terms energy: -163.488506 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -604.839831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.289533 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.003 local terms energy: -165.556929 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -561.504500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.795006 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -155.456 Base-Backbone interact. energy: 1.111 local terms energy: -141.556067 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -40.445 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -605.197105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.197105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.663739 (E_RNA) where: Base-Base interactions energy: -445.168 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.042 local terms energy: -160.453735 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -27.821 tors. eta vs tors. theta energy: -49.759 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: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -534.822567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.822567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.487988 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -151.010 Base-Backbone interact. energy: 1.839 local terms energy: -126.933936 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -35.601 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -547.711862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.711862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.155016 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.683 local terms energy: -128.997245 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -514.575431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.575431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.356627 (E_RNA) where: Base-Base interactions energy: -384.029 where: short stacking energy: -143.054 Base-Backbone interact. energy: -0.188 local terms energy: -132.140005 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -513.419808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.419808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.903582 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.251 local terms energy: -138.953187 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -507.265231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.265231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.251705 (E_RNA) where: Base-Base interactions energy: -373.779 where: short stacking energy: -133.986 Base-Backbone interact. energy: 0.518 local terms energy: -135.990527 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -454.891704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.891704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.898361 (E_RNA) where: Base-Base interactions energy: -349.839 where: short stacking energy: -128.607 Base-Backbone interact. energy: 1.593 local terms energy: -109.651612 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -613.464852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.464852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.475469 (E_RNA) where: Base-Base interactions energy: -447.436 where: short stacking energy: -171.398 Base-Backbone interact. energy: -0.290 local terms energy: -165.749194 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -605.474174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.474174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.511231 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.033042 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -573.606770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.606770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.777744 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -159.109 Base-Backbone interact. energy: 2.692 local terms energy: -146.480309 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -41.349 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: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -591.501296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.501296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795454 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -165.804 Base-Backbone interact. energy: -0.019 local terms energy: -164.005841 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -533.556424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.556424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.633463 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -148.593 Base-Backbone interact. energy: 1.671 local terms energy: -143.198423 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -552.172433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.172433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.181738 (E_RNA) where: Base-Base interactions energy: -420.480 where: short stacking energy: -158.058 Base-Backbone interact. energy: -2.197 local terms energy: -130.504808 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -42.750 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: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -518.876575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.876575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.477475 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.315 local terms energy: -133.289853 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -36.195 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: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -509.328885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.328885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.338532 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -144.768 Base-Backbone interact. energy: 0.634 local terms energy: -123.038868 where: bonds (distance) C4'-P energy: -17.823 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -521.074667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.074667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.056648 (E_RNA) where: Base-Base interactions energy: -395.961 where: short stacking energy: -148.082 Base-Backbone interact. energy: 0.706 local terms energy: -126.800898 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.982 (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: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -466.620698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.620698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.902018 (E_RNA) where: Base-Base interactions energy: -360.674 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.982 local terms energy: -109.246154 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -607.625206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.625206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.965633 (E_RNA) where: Base-Base interactions energy: -446.834 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.000 local terms energy: -161.131353 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.827 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -603.800368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.800368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091787 (E_RNA) where: Base-Base interactions energy: -443.802 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.004 local terms energy: -160.285175 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.829 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -599.785850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.785850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.209832 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.004 local terms energy: -160.588798 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -568.323635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.323635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.751396 (E_RNA) where: Base-Base interactions energy: -432.810 where: short stacking energy: -162.299 Base-Backbone interact. energy: 1.685 local terms energy: -138.239316 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -561.664825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.936485 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -154.388 Base-Backbone interact. energy: 3.724 local terms energy: -148.258075 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -40.825 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: 6 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -527.222965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.898922 (E_RNA) where: Base-Base interactions energy: -389.646 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.288 local terms energy: -137.965178 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -39.722 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: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -527.017013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092512 (E_RNA) where: Base-Base interactions energy: -381.196 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.605 local terms energy: -147.291479 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -41.012 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -520.898708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.898708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.721228 (E_RNA) where: Base-Base interactions energy: -382.188 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.475 local terms energy: -139.057831 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -39.989 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -506.844259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.844259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.381217 (E_RNA) where: Base-Base interactions energy: -380.547 where: short stacking energy: -139.635 Base-Backbone interact. energy: 1.531 local terms energy: -128.365699 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -40.605 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: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -436.361195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.361195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.610378 (E_RNA) where: Base-Base interactions energy: -350.663 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.556 local terms energy: -87.390648 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -30.989 Dist. restrs. and SS energy: 2.249 (S_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: 197 Temperature: 0.900000 Total energy: -606.857522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.857522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.888807 (E_RNA) where: Base-Base interactions energy: -436.813 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.002 local terms energy: -170.700505 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -52.935 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -602.939316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.963570 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -158.714300 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -603.229759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.229759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.648650 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.003 local terms energy: -158.009923 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -51.021 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -559.147457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.605167 (E_RNA) where: Base-Base interactions energy: -421.944 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.361 local terms energy: -137.891350 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -559.564654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.564654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.154799 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -159.924 Base-Backbone interact. energy: 0.127 local terms energy: -134.569098 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -527.874573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.874573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213854 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.051 local terms energy: -126.508207 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -37.436 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: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -525.337900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.337900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.745315 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -142.749 Base-Backbone interact. energy: 1.263 local terms energy: -123.418602 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -39.569 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -524.258301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.258301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517210 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -146.757 Base-Backbone interact. energy: -0.256 local terms energy: -135.560724 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -40.362 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -495.457806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.457806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126440 (E_RNA) where: Base-Base interactions energy: -382.445 where: short stacking energy: -138.814 Base-Backbone interact. energy: 1.401 local terms energy: -117.082733 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 2.669 (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: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -429.130468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.130468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.945487 (E_RNA) where: Base-Base interactions energy: -321.327 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.033 local terms energy: -111.586165 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 3.815 (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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -625.095270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.095270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.157129 (E_RNA) where: Base-Base interactions energy: -461.796 where: short stacking energy: -176.003 Base-Backbone interact. energy: -0.001 local terms energy: -163.360419 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -605.873152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.873152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977988 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.156 local terms energy: -165.462392 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -601.498384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.640398 (E_RNA) where: Base-Base interactions energy: -447.656 where: short stacking energy: -169.581 Base-Backbone interact. energy: -0.001 local terms energy: -153.984003 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -562.992427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.992427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168860 (E_RNA) where: Base-Base interactions energy: -426.798 where: short stacking energy: -158.709 Base-Backbone interact. energy: -0.517 local terms energy: -135.853854 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -40.798 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: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -561.594647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.594647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.178784 (E_RNA) where: Base-Base interactions energy: -421.700 where: short stacking energy: -153.050 Base-Backbone interact. energy: 1.439 local terms energy: -141.917919 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -37.422 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: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -530.908504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.908504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.606711 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -143.420 Base-Backbone interact. energy: -0.276 local terms energy: -135.519747 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -41.284 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -522.790073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.790073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.814964 (E_RNA) where: Base-Base interactions energy: -394.554 where: short stacking energy: -147.437 Base-Backbone interact. energy: 0.221 local terms energy: -129.481907 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -38.355 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -529.486641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.486641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.342867 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -145.807 Base-Backbone interact. energy: 0.627 local terms energy: -131.735778 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -489.178856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.178856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.872440 (E_RNA) where: Base-Base interactions energy: -377.630 where: short stacking energy: -142.085 Base-Backbone interact. energy: -0.839 local terms energy: -112.403473 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -415.199947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.199947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.247955 (E_RNA) where: Base-Base interactions energy: -304.889 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.551 local terms energy: -116.807838 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -24.745 Dist. restrs. and SS energy: 7.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -616.174209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.174209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.417522 (E_RNA) where: Base-Base interactions energy: -447.232 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.002 local terms energy: -169.183322 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -611.143739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.143739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482504 (E_RNA) where: Base-Base interactions energy: -453.057 where: short stacking energy: -169.731 Base-Backbone interact. energy: -0.238 local terms energy: -158.186756 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -602.433796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.433796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.565790 (E_RNA) where: Base-Base interactions energy: -449.050 where: short stacking energy: -171.246 Base-Backbone interact. energy: -0.002 local terms energy: -153.513890 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.593 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: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -565.946712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.441214 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -154.450 Base-Backbone interact. energy: 0.170 local terms energy: -147.638684 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -553.610826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.144487 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -153.650 Base-Backbone interact. energy: -1.131 local terms energy: -139.151685 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -536.218187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.218187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.827919 (E_RNA) where: Base-Base interactions energy: -401.479 where: short stacking energy: -147.844 Base-Backbone interact. energy: 2.478 local terms energy: -140.508116 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.681 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -543.179501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.179501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.781693 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -147.850 Base-Backbone interact. energy: 3.395 local terms energy: -149.587745 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -41.615 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -502.726406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.726406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.371500 (E_RNA) where: Base-Base interactions energy: -385.754 where: short stacking energy: -137.823 Base-Backbone interact. energy: -0.436 local terms energy: -117.180998 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -35.350 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: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -515.246905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.246905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.150687 (E_RNA) where: Base-Base interactions energy: -392.536 where: short stacking energy: -145.504 Base-Backbone interact. energy: -1.234 local terms energy: -123.381138 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -38.815 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -425.649922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.649922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.201269 (E_RNA) where: Base-Base interactions energy: -319.435 where: short stacking energy: -105.725 Base-Backbone interact. energy: 0.491 local terms energy: -111.257831 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -24.632 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -611.942307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.942307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.170497 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -166.364 Base-Backbone interact. energy: -0.327 local terms energy: -170.005818 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -50.173 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -602.508701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.508701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.687466 (E_RNA) where: Base-Base interactions energy: -443.283 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.001 local terms energy: -159.403596 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.713 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: 200 Temperature: 1.000000 Total energy: -605.077312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.077312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.223712 (E_RNA) where: Base-Base interactions energy: -453.730 where: short stacking energy: -170.436 Base-Backbone interact. energy: -0.001 local terms energy: -151.498649 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -563.487814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.487814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.863484 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.443 local terms energy: -143.989277 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -544.582856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.582856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.100013 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.365 local terms energy: -137.569350 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -37.376 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: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -544.221868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.221868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.395109 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -156.096 Base-Backbone interact. energy: -2.165 local terms energy: -132.942110 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -39.357 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: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -507.681552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.681552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.997936 (E_RNA) where: Base-Base interactions energy: -376.577 where: short stacking energy: -134.602 Base-Backbone interact. energy: 0.144 local terms energy: -131.564197 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -522.348088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.348088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.974200 (E_RNA) where: Base-Base interactions energy: -383.628 where: short stacking energy: -132.581 Base-Backbone interact. energy: 0.668 local terms energy: -140.014238 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -37.921 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -513.078141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.078141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.609468 (E_RNA) where: Base-Base interactions energy: -382.678 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.978 local terms energy: -130.952617 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -425.514479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.514479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.190256 (E_RNA) where: Base-Base interactions energy: -324.881 where: short stacking energy: -103.746 Base-Backbone interact. energy: 2.152 local terms energy: -107.461508 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -6.773 tors. eta vs tors. theta energy: -27.265 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: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -612.039229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.039229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.114098 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.018 local terms energy: -165.214933 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -605.407179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.407179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.977537 (E_RNA) where: Base-Base interactions energy: -448.656 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.001 local terms energy: -157.320757 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -48.721 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -604.816318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.816318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.899328 (E_RNA) where: Base-Base interactions energy: -439.786 where: short stacking energy: -162.441 Base-Backbone interact. energy: -0.004 local terms energy: -165.109943 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -566.024505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.024505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.628164 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -160.038 Base-Backbone interact. energy: 3.524 local terms energy: -145.951221 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -42.284 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -564.699005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.699005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.296295 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -160.767 Base-Backbone interact. energy: 3.274 local terms energy: -143.307993 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -514.232062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.584439 (E_RNA) where: Base-Base interactions energy: -393.238 where: short stacking energy: -138.555 Base-Backbone interact. energy: 6.474 local terms energy: -128.874946 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -531.601357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.601357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.908825 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.781 local terms energy: -122.440161 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -36.480 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: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -530.666445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.666445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260266 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -144.477 Base-Backbone interact. energy: 1.696 local terms energy: -137.718850 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -508.126151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.126151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.691013 (E_RNA) where: Base-Base interactions energy: -381.757 where: short stacking energy: -140.646 Base-Backbone interact. energy: 1.498 local terms energy: -130.431748 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -415.427483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.427483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.184606 (E_RNA) where: Base-Base interactions energy: -337.789 where: short stacking energy: -109.286 Base-Backbone interact. energy: 6.351 local terms energy: -88.746543 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -22.501 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -611.490973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.490973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.617081 (E_RNA) where: Base-Base interactions energy: -445.107 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.000 local terms energy: -166.509771 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -52.302 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -600.073019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.073019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.174710 (E_RNA) where: Base-Base interactions energy: -448.076 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.001 local terms energy: -152.098062 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -597.630153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.630153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.220300 (E_RNA) where: Base-Base interactions energy: -439.768 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.000 local terms energy: -158.451388 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -48.060 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: 6 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -564.124612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.124612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.612287 (E_RNA) where: Base-Base interactions energy: -418.972 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.245 local terms energy: -145.395190 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -39.003 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: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -562.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.958845 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -157.957 Base-Backbone interact. energy: -0.048 local terms energy: -146.363881 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -508.839148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.839148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.572866 (E_RNA) where: Base-Base interactions energy: -382.760 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.234 local terms energy: -127.578941 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.221 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -514.238427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.238427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.022053 (E_RNA) where: Base-Base interactions energy: -395.575 where: short stacking energy: -142.315 Base-Backbone interact. energy: 0.531 local terms energy: -119.977815 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.665 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -519.904530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.904530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.506541 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -140.690 Base-Backbone interact. energy: 0.176 local terms energy: -135.057670 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -39.930 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -485.765921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.765921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.099843 (E_RNA) where: Base-Base interactions energy: -357.594 where: short stacking energy: -132.369 Base-Backbone interact. energy: 0.748 local terms energy: -133.254316 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -415.687088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.687088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.512291 (E_RNA) where: Base-Base interactions energy: -335.158 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.294 local terms energy: -83.060370 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -618.413019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.413019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.452725 (E_RNA) where: Base-Base interactions energy: -452.565 where: short stacking energy: -173.530 Base-Backbone interact. energy: -0.002 local terms energy: -165.886387 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -51.110 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -604.947835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.947835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244050 (E_RNA) where: Base-Base interactions energy: -450.464 where: short stacking energy: -171.203 Base-Backbone interact. energy: -0.001 local terms energy: -154.779479 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -583.099823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.099823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.401964 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.001 local terms energy: -152.397435 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -49.210 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: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -571.138273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.138273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.007393 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -163.153 Base-Backbone interact. energy: 2.692 local terms energy: -146.696476 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -561.819346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.819346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.949190 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.637 local terms energy: -146.615975 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -39.638 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: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -534.679653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.679653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.223870 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -138.583 Base-Backbone interact. energy: 0.504 local terms energy: -142.505082 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -40.791 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: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -521.213085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.213085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.582094 (E_RNA) where: Base-Base interactions energy: -389.012 where: short stacking energy: -144.827 Base-Backbone interact. energy: -0.460 local terms energy: -133.110739 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -37.369 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: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -526.604082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.604082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.279397 (E_RNA) where: Base-Base interactions energy: -392.302 where: short stacking energy: -143.928 Base-Backbone interact. energy: 1.828 local terms energy: -136.804655 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -38.194 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -485.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.297262 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -134.771 Base-Backbone interact. energy: 2.483 local terms energy: -127.005770 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -36.941 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -405.695349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.695349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.882606 (E_RNA) where: Base-Base interactions energy: -310.405 where: short stacking energy: -111.570 Base-Backbone interact. energy: 0.178 local terms energy: -100.655532 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -19.555 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -618.047777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.047777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.174489 (E_RNA) where: Base-Base interactions energy: -459.006 where: short stacking energy: -178.516 Base-Backbone interact. energy: -0.001 local terms energy: -159.167335 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -48.702 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: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -605.740916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.740916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.448352 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.000 local terms energy: -167.041926 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -592.364993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.364993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.664032 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -166.669 Base-Backbone interact. energy: -0.001 local terms energy: -152.358272 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -563.131347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.131347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617815 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -149.438 Base-Backbone interact. energy: 2.072 local terms energy: -148.777326 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -571.480158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.480158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.886064 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -165.026 Base-Backbone interact. energy: 1.142 local terms energy: -153.541085 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -33.294 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -41.898 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: 204 Temperature: 1.150000 Total energy: -542.686409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.088868 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -151.241 Base-Backbone interact. energy: 0.405 local terms energy: -127.715337 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -525.718155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.702916 (E_RNA) where: Base-Base interactions energy: -403.876 where: short stacking energy: -148.299 Base-Backbone interact. energy: -0.339 local terms energy: -122.488159 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.985 (S_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: 204 Temperature: 1.250000 Total energy: -510.806698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.806698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649868 (E_RNA) where: Base-Base interactions energy: -381.673 where: short stacking energy: -138.731 Base-Backbone interact. energy: 1.795 local terms energy: -131.772486 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -35.187 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: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -493.258697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.258697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.002676 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.276 local terms energy: -122.891074 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -386.199641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.199641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.704403 (E_RNA) where: Base-Base interactions energy: -284.603 where: short stacking energy: -94.377 Base-Backbone interact. energy: -0.277 local terms energy: -108.823683 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 7.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -613.038583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.038583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.387708 (E_RNA) where: Base-Base interactions energy: -446.256 where: short stacking energy: -173.250 Base-Backbone interact. energy: -0.000 local terms energy: -167.131617 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.142 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -605.478990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.670554 (E_RNA) where: Base-Base interactions energy: -444.811 where: short stacking energy: -171.698 Base-Backbone interact. energy: -0.001 local terms energy: -160.858920 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -592.503367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.503367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.780073 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.041 local terms energy: -158.742237 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -564.915635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.915635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.383198 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.731 local terms energy: -143.771736 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -37.617 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -547.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.256527 (E_RNA) where: Base-Base interactions energy: -408.115 where: short stacking energy: -154.316 Base-Backbone interact. energy: -0.155 local terms energy: -140.066634 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -545.260390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.260390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.891302 (E_RNA) where: Base-Base interactions energy: -413.287 where: short stacking energy: -155.642 Base-Backbone interact. energy: 1.173 local terms energy: -133.777101 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -40.593 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -537.751085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.751085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327279 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -147.488 Base-Backbone interact. energy: 2.240 local terms energy: -138.766657 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -523.064443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.064443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230774 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -142.402 Base-Backbone interact. energy: 3.054 local terms energy: -133.530755 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -37.989 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: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -505.431582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.160209 (E_RNA) where: Base-Base interactions energy: -377.751 where: short stacking energy: -139.054 Base-Backbone interact. energy: -0.383 local terms energy: -129.025931 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -36.686 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: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -365.783297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.783297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095292 (E_RNA) where: Base-Base interactions energy: -280.112 where: short stacking energy: -92.644 Base-Backbone interact. energy: -0.893 local terms energy: -97.090281 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 12.312 (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: 2 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -611.996838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.996838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554934 (E_RNA) where: Base-Base interactions energy: -446.150 where: short stacking energy: -171.072 Base-Backbone interact. energy: -0.002 local terms energy: -166.403067 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -52.170 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: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -602.333761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.333761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.689600 (E_RNA) where: Base-Base interactions energy: -442.547 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.279 local terms energy: -159.862676 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.592 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: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -602.960658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.960658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224893 (E_RNA) where: Base-Base interactions energy: -442.533 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.000 local terms energy: -160.691792 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -50.576 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -567.742333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860895 (E_RNA) where: Base-Base interactions energy: -419.156 where: short stacking energy: -152.570 Base-Backbone interact. energy: -0.569 local terms energy: -148.135290 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -549.546855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244068 (E_RNA) where: Base-Base interactions energy: -415.479 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.726 local terms energy: -134.038457 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -551.220649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.564896 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -160.985 Base-Backbone interact. energy: 2.197 local terms energy: -125.326920 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -11.328 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -518.409016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.409016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.424450 (E_RNA) where: Base-Base interactions energy: -389.150 where: short stacking energy: -148.646 Base-Backbone interact. energy: 2.720 local terms energy: -133.995168 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -39.781 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: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -537.529998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.529998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.546890 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -149.114 Base-Backbone interact. energy: 0.195 local terms energy: -133.433119 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -38.335 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: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -517.495117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.495117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.642729 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -142.911 Base-Backbone interact. energy: 0.790 local terms energy: -133.966602 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -37.723 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -372.461586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.461586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.472486 (E_RNA) where: Base-Base interactions energy: -273.189 where: short stacking energy: -96.535 Base-Backbone interact. energy: -0.125 local terms energy: -106.330357 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 7.011 (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: 2 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -616.692006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.692006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.779031 (E_RNA) where: Base-Base interactions energy: -460.265 where: short stacking energy: -177.619 Base-Backbone interact. energy: -0.000 local terms energy: -156.514133 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.888 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -595.115486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.115486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.408581 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.644681 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -48.818 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: 207 Temperature: 1.000000 Total energy: -595.583131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.934519 (E_RNA) where: Base-Base interactions energy: -439.000 where: short stacking energy: -164.751 Base-Backbone interact. energy: -0.004 local terms energy: -156.930716 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -571.415385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589200 (E_RNA) where: Base-Base interactions energy: -420.988 where: short stacking energy: -158.287 Base-Backbone interact. energy: -1.295 local terms energy: -150.305530 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -559.238481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.238481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.825240 (E_RNA) where: Base-Base interactions energy: -412.068 where: short stacking energy: -151.736 Base-Backbone interact. energy: -0.997 local terms energy: -146.760146 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -40.716 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -538.095116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.095116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.601525 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -144.698 Base-Backbone interact. energy: 0.171 local terms energy: -145.798142 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -545.802928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.802928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.256157 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -155.545 Base-Backbone interact. energy: 2.018 local terms energy: -132.517643 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -523.744560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.744560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.717395 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -149.051 Base-Backbone interact. energy: 7.512 local terms energy: -127.934534 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -35.420 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: 9, replica: 7 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -508.888642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.888642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.672520 (E_RNA) where: Base-Base interactions energy: -372.812 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.204 local terms energy: -138.656738 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -352.020133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.020133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162705 (E_RNA) where: Base-Base interactions energy: -271.218 where: short stacking energy: -94.884 Base-Backbone interact. energy: 2.245 local terms energy: -96.190473 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 13.143 (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: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -615.857628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.857628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.974764 (E_RNA) where: Base-Base interactions energy: -446.983 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.000 local terms energy: -168.991381 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -51.295 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: 208 Temperature: 0.950000 Total energy: -598.172933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.172933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.363147 (E_RNA) where: Base-Base interactions energy: -436.347 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -162.015130 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -597.077508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.077508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.487406 (E_RNA) where: Base-Base interactions energy: -439.294 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.019 local terms energy: -158.173997 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -567.559656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.559656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875220 (E_RNA) where: Base-Base interactions energy: -421.220 where: short stacking energy: -157.310 Base-Backbone interact. energy: 0.036 local terms energy: -146.690551 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -536.484720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.484720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863439 (E_RNA) where: Base-Base interactions energy: -395.976 where: short stacking energy: -148.381 Base-Backbone interact. energy: 1.210 local terms energy: -143.097115 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -553.594424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280578 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -153.572 Base-Backbone interact. energy: 0.720 local terms energy: -141.676063 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -544.114635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.114635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.337372 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -142.421 Base-Backbone interact. energy: 1.881 local terms energy: -141.120043 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -41.214 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: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -520.309941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654875 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -141.518 Base-Backbone interact. energy: -1.083 local terms energy: -126.322249 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -35.470 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: 9, replica: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -517.540961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.540961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.033942 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -142.755 Base-Backbone interact. energy: 0.346 local terms energy: -128.476655 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -37.362 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -345.531243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.531243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.759925 (E_RNA) where: Base-Base interactions energy: -270.640 where: short stacking energy: -96.705 Base-Backbone interact. energy: -1.255 local terms energy: -91.865045 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 18.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -610.383688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.383688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.556138 (E_RNA) where: Base-Base interactions energy: -448.793 where: short stacking energy: -173.463 Base-Backbone interact. energy: -0.607 local terms energy: -161.155800 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -48.853 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: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -610.174410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.174410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.366310 (E_RNA) where: Base-Base interactions energy: -440.509 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.002 local terms energy: -169.854363 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -590.572004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.572004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.732300 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -162.227 Base-Backbone interact. energy: -0.128 local terms energy: -153.153781 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -51.556 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -567.978236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.978236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.404811 (E_RNA) where: Base-Base interactions energy: -429.274 where: short stacking energy: -158.349 Base-Backbone interact. energy: 2.413 local terms energy: -141.543585 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -534.200284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.193808 (E_RNA) where: Base-Base interactions energy: -387.907 where: short stacking energy: -149.588 Base-Backbone interact. energy: 4.283 local terms energy: -153.085910 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -551.795908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.795908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979592 (E_RNA) where: Base-Base interactions energy: -409.843 where: short stacking energy: -153.585 Base-Backbone interact. energy: 0.305 local terms energy: -142.767416 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -533.200454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.200454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789702 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -154.181 Base-Backbone interact. energy: 0.203 local terms energy: -126.493326 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -39.686 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: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -517.341333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.341333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.644348 (E_RNA) where: Base-Base interactions energy: -394.618 where: short stacking energy: -143.890 Base-Backbone interact. energy: 1.360 local terms energy: -125.385861 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -521.242696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.242696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.056119 (E_RNA) where: Base-Base interactions energy: -397.821 where: short stacking energy: -140.430 Base-Backbone interact. energy: 1.784 local terms energy: -126.019358 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -395.659124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.659124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.748874 (E_RNA) where: Base-Base interactions energy: -290.043 where: short stacking energy: -111.404 Base-Backbone interact. energy: -1.273 local terms energy: -112.644445 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -26.653 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -602.515348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.515348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.743877 (E_RNA) where: Base-Base interactions energy: -443.980 where: short stacking energy: -165.715 Base-Backbone interact. energy: -0.078 local terms energy: -158.685779 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.394 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -607.452911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.175531 (E_RNA) where: Base-Base interactions energy: -443.204 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.000 local terms energy: -164.970631 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -52.067 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -593.665291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.665291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.704481 (E_RNA) where: Base-Base interactions energy: -439.914 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.052 local terms energy: -153.738175 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -36.039 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -563.141624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.141624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.928562 (E_RNA) where: Base-Base interactions energy: -432.067 where: short stacking energy: -159.603 Base-Backbone interact. energy: 3.163 local terms energy: -135.023912 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -41.222 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: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -553.756974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.756974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119540 (E_RNA) where: Base-Base interactions energy: -420.351 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.081 local terms energy: -133.844227 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -530.823443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.397251 (E_RNA) where: Base-Base interactions energy: -391.795 where: short stacking energy: -150.436 Base-Backbone interact. energy: 0.766 local terms energy: -140.628580 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -522.239570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.239570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.139265 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -143.313 Base-Backbone interact. energy: -0.271 local terms energy: -127.454701 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -506.580171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.580171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.223251 (E_RNA) where: Base-Base interactions energy: -384.113 where: short stacking energy: -140.873 Base-Backbone interact. energy: -0.411 local terms energy: -125.699223 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 3.643 (S_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: 210 Temperature: 1.300000 Total energy: -511.915505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.915505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205797 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.011 local terms energy: -128.866492 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -417.688040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.688040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.674843 (E_RNA) where: Base-Base interactions energy: -316.468 where: short stacking energy: -125.512 Base-Backbone interact. energy: -0.097 local terms energy: -109.919702 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 6.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -603.203007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.203007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.329322 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.262 local terms energy: -160.976261 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.235 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: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -610.255557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.255557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.480422 (E_RNA) where: Base-Base interactions energy: -454.265 where: short stacking energy: -173.737 Base-Backbone interact. energy: -0.001 local terms energy: -156.214784 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.004 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: 211 Temperature: 1.000000 Total energy: -593.422499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.422499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.899132 (E_RNA) where: Base-Base interactions energy: -437.358 where: short stacking energy: -171.528 Base-Backbone interact. energy: -0.041 local terms energy: -156.500181 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.989 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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -561.264607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.264607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495275 (E_RNA) where: Base-Base interactions energy: -421.172 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.122 local terms energy: -140.200650 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.718 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: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -555.838616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.838616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.649956 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.642 local terms energy: -142.722155 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.934 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -547.911317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.911317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.069969 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -152.303 Base-Backbone interact. energy: -0.561 local terms energy: -137.782694 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -39.077 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -536.885308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.885308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.486146 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -152.382 Base-Backbone interact. energy: 0.962 local terms energy: -132.210911 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -513.073563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.073563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905615 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.603 local terms energy: -126.781173 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 4.832 (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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -484.821026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.821026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.284342 (E_RNA) where: Base-Base interactions energy: -366.960 where: short stacking energy: -136.117 Base-Backbone interact. energy: -0.234 local terms energy: -118.089737 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -35.783 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: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -450.412575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.412575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.615175 (E_RNA) where: Base-Base interactions energy: -331.758 where: short stacking energy: -111.464 Base-Backbone interact. energy: -0.006 local terms energy: -124.080180 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 5.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -617.052821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.052821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.225326 (E_RNA) where: Base-Base interactions energy: -447.776 where: short stacking energy: -169.059 Base-Backbone interact. energy: -0.001 local terms energy: -169.448939 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -52.301 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: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -602.709570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.709570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.143586 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.001 local terms energy: -159.705837 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.828 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.212549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.212549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.900787 (E_RNA) where: Base-Base interactions energy: -419.108 where: short stacking energy: -153.894 Base-Backbone interact. energy: 0.222 local terms energy: -141.014769 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -40.280 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -594.016339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.016339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.883626 (E_RNA) where: Base-Base interactions energy: -436.500 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.001 local terms energy: -158.383483 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.618 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -554.106751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.106751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.974322 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -157.526 Base-Backbone interact. energy: 0.904 local terms energy: -145.293897 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -547.439687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.679517 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -148.920 Base-Backbone interact. energy: -0.559 local terms energy: -141.235679 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -41.010 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: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -540.163443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535523 (E_RNA) where: Base-Base interactions energy: -409.494 where: short stacking energy: -151.855 Base-Backbone interact. energy: 1.953 local terms energy: -132.994159 where: bonds (distance) C4'-P energy: -11.907 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -39.733 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: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -514.701874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.899085 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -143.039 Base-Backbone interact. energy: -0.144 local terms energy: -134.221299 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -40.019 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: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -449.590608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.557968 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -129.718 Base-Backbone interact. energy: -1.260 local terms energy: -114.138908 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -481.697388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.697388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.280082 (E_RNA) where: Base-Base interactions energy: -361.714 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.113 local terms energy: -124.453385 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -614.186664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.186664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.160258 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.041 local terms energy: -168.577001 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -49.648 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: 2, replica: 3 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -576.400049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.400049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.535256 (E_RNA) where: Base-Base interactions energy: -429.644 where: short stacking energy: -161.492 Base-Backbone interact. energy: -1.593 local terms energy: -145.298264 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -598.114366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.114366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.350229 (E_RNA) where: Base-Base interactions energy: -441.625 where: short stacking energy: -167.605 Base-Backbone interact. energy: -0.002 local terms energy: -158.111360 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -591.801774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077085 (E_RNA) where: Base-Base interactions energy: -440.998 where: short stacking energy: -166.352 Base-Backbone interact. energy: -0.172 local terms energy: -150.907205 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -557.766836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099525 (E_RNA) where: Base-Base interactions energy: -425.102 where: short stacking energy: -155.771 Base-Backbone interact. energy: 1.088 local terms energy: -134.716443 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -543.268554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.268554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.154685 (E_RNA) where: Base-Base interactions energy: -403.532 where: short stacking energy: -142.526 Base-Backbone interact. energy: 1.416 local terms energy: -142.038445 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -38.442 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -533.745250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.745250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.826969 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -149.041 Base-Backbone interact. energy: -0.425 local terms energy: -137.740667 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -37.849 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -517.733291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.733291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056302 (E_RNA) where: Base-Base interactions energy: -381.541 where: short stacking energy: -132.242 Base-Backbone interact. energy: -0.012 local terms energy: -137.503170 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -41.707 Dist. restrs. and SS energy: 1.323 (S_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: 213 Temperature: 1.300000 Total energy: -461.833670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.833670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695963 (E_RNA) where: Base-Base interactions energy: -353.976 where: short stacking energy: -120.033 Base-Backbone interact. energy: -0.024 local terms energy: -111.696524 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 3.862 (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: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -486.277504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.277504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.579716 (E_RNA) where: Base-Base interactions energy: -367.269 where: short stacking energy: -132.040 Base-Backbone interact. energy: 2.700 local terms energy: -124.010221 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -584.186366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.186366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.703811 (E_RNA) where: Base-Base interactions energy: -436.694 where: short stacking energy: -160.557 Base-Backbone interact. energy: 1.817 local terms energy: -149.827016 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -40.762 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: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -596.194100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.194100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.946747 (E_RNA) where: Base-Base interactions energy: -435.866 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.157 local terms energy: -160.923481 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -604.206244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.206244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.564202 (E_RNA) where: Base-Base interactions energy: -431.503 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.576 local terms energy: -173.282160 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -52.528 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -593.819868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.819868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289221 (E_RNA) where: Base-Base interactions energy: -436.697 where: short stacking energy: -167.968 Base-Backbone interact. energy: -0.006 local terms energy: -157.585801 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.117 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -555.680868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.680868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.295592 (E_RNA) where: Base-Base interactions energy: -410.102 where: short stacking energy: -152.153 Base-Backbone interact. energy: -1.010 local terms energy: -145.321651 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -545.397171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.397171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.272780 (E_RNA) where: Base-Base interactions energy: -403.869 where: short stacking energy: -147.995 Base-Backbone interact. energy: -0.211 local terms energy: -142.192913 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -39.742 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -535.090429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.090429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.469280 (E_RNA) where: Base-Base interactions energy: -392.849 where: short stacking energy: -146.831 Base-Backbone interact. energy: 0.822 local terms energy: -144.077019 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -515.736105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.736105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.725096 (E_RNA) where: Base-Base interactions energy: -381.143 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.298 local terms energy: -135.284615 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -40.367 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: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -490.620847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392440 (E_RNA) where: Base-Base interactions energy: -359.626 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.138 local terms energy: -132.628793 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 1.772 (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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -424.071696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.071696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.225479 (E_RNA) where: Base-Base interactions energy: -313.492 where: short stacking energy: -118.063 Base-Backbone interact. energy: -0.043 local terms energy: -121.816171 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -32.726 Dist. restrs. and SS energy: 11.154 (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: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -582.699204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820599 (E_RNA) where: Base-Base interactions energy: -437.116 where: short stacking energy: -161.144 Base-Backbone interact. energy: 0.109 local terms energy: -145.813911 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -40.198 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -602.740201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.740201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.898885 (E_RNA) where: Base-Base interactions energy: -438.296 where: short stacking energy: -166.822 Base-Backbone interact. energy: -0.130 local terms energy: -164.492077 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -35.024 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.159 (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: 215 Temperature: 1.000000 Total energy: -596.090809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.284867 (E_RNA) where: Base-Base interactions energy: -436.973 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.239 local terms energy: -159.073663 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -49.023 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: 4, replica: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -559.647385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.647385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.447594 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -156.982 Base-Backbone interact. energy: 0.775 local terms energy: -148.044447 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -587.292827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.292827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462922 (E_RNA) where: Base-Base interactions energy: -431.997 where: short stacking energy: -167.863 Base-Backbone interact. energy: -0.006 local terms energy: -155.460479 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -546.894142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.894142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286073 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.435 local terms energy: -132.818920 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -40.820 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -524.070527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.070527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.720361 (E_RNA) where: Base-Base interactions energy: -393.897 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.011 local terms energy: -130.812210 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -38.687 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: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -480.843275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.843275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.821779 (E_RNA) where: Base-Base interactions energy: -364.248 where: short stacking energy: -127.857 Base-Backbone interact. energy: -0.384 local terms energy: -120.189671 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -521.030691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.030691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.902104 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.271 local terms energy: -116.687346 where: bonds (distance) C4'-P energy: -8.691 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -433.428369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.428369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.944606 (E_RNA) where: Base-Base interactions energy: -331.250 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.016 local terms energy: -114.678525 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 12.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -610.904104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.904104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.302977 (E_RNA) where: Base-Base interactions energy: -448.283 where: short stacking energy: -174.132 Base-Backbone interact. energy: -0.003 local terms energy: -163.017328 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -581.199318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.199318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.889858 (E_RNA) where: Base-Base interactions energy: -435.091 where: short stacking energy: -160.835 Base-Backbone interact. energy: 0.663 local terms energy: -147.460942 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -42.347 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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -597.040453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.040453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241638 (E_RNA) where: Base-Base interactions energy: -448.608 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.001 local terms energy: -148.632998 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.638 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -570.157744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.157744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091554 (E_RNA) where: Base-Base interactions energy: -425.566 where: short stacking energy: -164.370 Base-Backbone interact. energy: 1.776 local terms energy: -147.301998 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -602.819790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.108674 (E_RNA) where: Base-Base interactions energy: -441.858 where: short stacking energy: -168.568 Base-Backbone interact. energy: -0.198 local terms energy: -161.053282 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -534.636499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.636499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969304 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -149.925 Base-Backbone interact. energy: 0.701 local terms energy: -135.957064 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -508.830874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.830874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.387587 (E_RNA) where: Base-Base interactions energy: -383.469 where: short stacking energy: -132.794 Base-Backbone interact. energy: -0.578 local terms energy: -129.340455 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -527.839684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.839684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.434939 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -146.330 Base-Backbone interact. energy: 2.864 local terms energy: -137.592808 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -440.955802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.955802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.052658 (E_RNA) where: Base-Base interactions energy: -323.337 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.952 local terms energy: -122.764236 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -508.983314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.983314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.261776 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -140.246 Base-Backbone interact. energy: 0.659 local terms energy: -132.848528 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.559380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.559380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.737858 (E_RNA) where: Base-Base interactions energy: -443.359 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.582 local terms energy: -164.797161 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.889 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: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -610.560578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.560578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.626913 (E_RNA) where: Base-Base interactions energy: -448.049 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.002 local terms energy: -162.575538 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -574.727502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.727502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.129189 (E_RNA) where: Base-Base interactions energy: -425.123 where: short stacking energy: -154.658 Base-Backbone interact. energy: 1.676 local terms energy: -151.682587 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -599.826270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.826270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.329723 (E_RNA) where: Base-Base interactions energy: -438.337 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.000 local terms energy: -161.992278 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.373 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: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -559.520290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.520290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.232222 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.172 local terms energy: -141.073663 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -40.534 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: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -527.077558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.077558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.129713 (E_RNA) where: Base-Base interactions energy: -387.414 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.972 local terms energy: -142.744148 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -533.005536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.664912 (E_RNA) where: Base-Base interactions energy: -404.760 where: short stacking energy: -145.720 Base-Backbone interact. energy: -0.234 local terms energy: -128.671553 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -526.991206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.991206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995676 (E_RNA) where: Base-Base interactions energy: -385.857 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.254 local terms energy: -141.884297 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.284 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: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -440.022964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.022964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.440692 (E_RNA) where: Base-Base interactions energy: -317.412 where: short stacking energy: -120.915 Base-Backbone interact. energy: 1.709 local terms energy: -127.906849 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -500.443412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.443412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.582677 (E_RNA) where: Base-Base interactions energy: -375.921 where: short stacking energy: -141.013 Base-Backbone interact. energy: 1.023 local terms energy: -129.685148 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 4.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -612.998804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.998804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.207879 (E_RNA) where: Base-Base interactions energy: -443.428 where: short stacking energy: -164.966 Base-Backbone interact. energy: -0.000 local terms energy: -169.779698 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.652 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: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -600.388990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763254 (E_RNA) where: Base-Base interactions energy: -445.980 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.002 local terms energy: -154.781103 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.819 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: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -594.088918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.088918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260909 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -172.615 Base-Backbone interact. energy: -0.041 local terms energy: -150.045810 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -569.782051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222600 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -153.221 Base-Backbone interact. energy: 2.159 local terms energy: -157.731935 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -45.345 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: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -561.566586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.861427 (E_RNA) where: Base-Base interactions energy: -423.940 where: short stacking energy: -158.634 Base-Backbone interact. energy: -1.823 local terms energy: -136.098103 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -523.850964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.850964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.377691 (E_RNA) where: Base-Base interactions energy: -390.208 where: short stacking energy: -143.178 Base-Backbone interact. energy: 4.227 local terms energy: -138.396059 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -532.742300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.742300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.008744 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -146.920 Base-Backbone interact. energy: 9.629 local terms energy: -146.212802 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -525.598065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.534525 (E_RNA) where: Base-Base interactions energy: -405.425 where: short stacking energy: -147.004 Base-Backbone interact. energy: 0.275 local terms energy: -121.385432 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -35.063 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: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -513.116265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.116265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332187 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -143.057 Base-Backbone interact. energy: 1.155 local terms energy: -134.465285 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 2.216 (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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -437.526867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.526867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.918492 (E_RNA) where: Base-Base interactions energy: -319.739 where: short stacking energy: -105.953 Base-Backbone interact. energy: -0.390 local terms energy: -123.788957 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 6.392 (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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -613.943007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.943007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.236103 (E_RNA) where: Base-Base interactions energy: -448.994 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.001 local terms energy: -165.241235 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.623 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -605.104371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.104371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.456313 (E_RNA) where: Base-Base interactions energy: -453.505 where: short stacking energy: -171.936 Base-Backbone interact. energy: -0.002 local terms energy: -151.949269 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.258 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -597.236675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.236675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.503104 (E_RNA) where: Base-Base interactions energy: -441.158 where: short stacking energy: -165.661 Base-Backbone interact. energy: -0.005 local terms energy: -156.340838 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -560.696363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.287508 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -160.995 Base-Backbone interact. energy: -1.147 local terms energy: -139.484455 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.710 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: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -558.967219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.967219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334279 (E_RNA) where: Base-Base interactions energy: -425.967 where: short stacking energy: -152.248 Base-Backbone interact. energy: 1.647 local terms energy: -135.014635 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -39.217 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.466679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.466679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.582688 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -143.420 Base-Backbone interact. energy: 1.225 local terms energy: -142.284982 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -40.941 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -528.871509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.871509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.630578 (E_RNA) where: Base-Base interactions energy: -389.804 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.453 local terms energy: -139.373567 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -529.525767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.525767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.268080 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -141.524 Base-Backbone interact. energy: 0.898 local terms energy: -133.417788 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -36.568 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -502.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.391015 (E_RNA) where: Base-Base interactions energy: -368.893 where: short stacking energy: -138.533 Base-Backbone interact. energy: -1.103 local terms energy: -137.389413 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.995 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -439.958688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.958688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.072304 (E_RNA) where: Base-Base interactions energy: -323.335 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.185 local terms energy: -119.551524 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -29.775 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: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -611.562733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854629 (E_RNA) where: Base-Base interactions energy: -448.073 where: short stacking energy: -172.822 Base-Backbone interact. energy: -0.001 local terms energy: -163.780935 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -609.053530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.053530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.492939 (E_RNA) where: Base-Base interactions energy: -449.904 where: short stacking energy: -178.190 Base-Backbone interact. energy: -0.139 local terms energy: -159.838846 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -600.793250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.793250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.084526 (E_RNA) where: Base-Base interactions energy: -445.187 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.015 local terms energy: -155.882756 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -557.953066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.467950 (E_RNA) where: Base-Base interactions energy: -417.819 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.001 local terms energy: -140.647612 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -561.415224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.415224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.003209 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -154.805 Base-Backbone interact. energy: 3.150 local terms energy: -142.933089 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -41.343 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -543.376591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.376591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680064 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -151.700 Base-Backbone interact. energy: 0.740 local terms energy: -132.071224 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -41.650 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -527.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.688406 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -144.872 Base-Backbone interact. energy: 0.040 local terms energy: -131.991777 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -511.427484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.427484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454976 (E_RNA) where: Base-Base interactions energy: -390.601 where: short stacking energy: -137.670 Base-Backbone interact. energy: 0.237 local terms energy: -124.091217 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 3.027 (S_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: -509.417138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.417138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.446895 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.171 local terms energy: -132.603035 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -451.910295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.910295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826827 (E_RNA) where: Base-Base interactions energy: -338.127 where: short stacking energy: -127.444 Base-Backbone interact. energy: 1.948 local terms energy: -119.647392 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -618.260014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.260014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.306311 (E_RNA) where: Base-Base interactions energy: -448.040 where: short stacking energy: -172.854 Base-Backbone interact. energy: -0.251 local terms energy: -170.015816 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -603.172567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.456160 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -165.952 Base-Backbone interact. energy: -0.001 local terms energy: -164.365166 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.893 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -596.335224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.335224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.624660 (E_RNA) where: Base-Base interactions energy: -438.906 where: short stacking energy: -165.718 Base-Backbone interact. energy: -0.012 local terms energy: -157.706320 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -50.371 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: 221 Temperature: 1.050000 Total energy: -563.764616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.764616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.078331 (E_RNA) where: Base-Base interactions energy: -424.279 where: short stacking energy: -158.483 Base-Backbone interact. energy: 0.726 local terms energy: -140.525200 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -39.250 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -558.438832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.438832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191639 (E_RNA) where: Base-Base interactions energy: -412.521 where: short stacking energy: -151.218 Base-Backbone interact. energy: -0.277 local terms energy: -146.393588 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -42.043 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -536.471467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162060 (E_RNA) where: Base-Base interactions energy: -408.861 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.049 local terms energy: -128.251795 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.328 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -531.709458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.709458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.002251 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.008 local terms energy: -133.839286 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -510.705241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.705241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122929 (E_RNA) where: Base-Base interactions energy: -370.433 where: short stacking energy: -134.879 Base-Backbone interact. energy: 0.316 local terms energy: -142.005061 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -36.171 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: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -504.762309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.762309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.507157 (E_RNA) where: Base-Base interactions energy: -375.546 where: short stacking energy: -136.613 Base-Backbone interact. energy: -0.443 local terms energy: -132.517447 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -438.068497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.068497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.623224 (E_RNA) where: Base-Base interactions energy: -332.457 where: short stacking energy: -120.849 Base-Backbone interact. energy: 6.025 local terms energy: -118.191285 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -614.074805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.074805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.234795 (E_RNA) where: Base-Base interactions energy: -446.240 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.000 local terms energy: -167.994282 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -603.912451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.912451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.100037 (E_RNA) where: Base-Base interactions energy: -438.539 where: short stacking energy: -173.666 Base-Backbone interact. energy: -0.041 local terms energy: -165.519906 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -52.444 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -602.264197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.264197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.631241 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -172.923 Base-Backbone interact. energy: -0.000 local terms energy: -157.969419 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -50.408 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: 4, replica: 6 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -569.765458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.106149 (E_RNA) where: Base-Base interactions energy: -424.622 where: short stacking energy: -160.990 Base-Backbone interact. energy: 0.727 local terms energy: -146.210420 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -42.719 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: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -548.815999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.914240 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.276 local terms energy: -142.809438 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -35.850 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: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -549.230728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.230728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.703622 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -153.692 Base-Backbone interact. energy: 0.308 local terms energy: -129.444977 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -534.929267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.500417 (E_RNA) where: Base-Base interactions energy: -389.017 where: short stacking energy: -143.005 Base-Backbone interact. energy: 0.358 local terms energy: -150.445298 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -500.404851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.404851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.914692 (E_RNA) where: Base-Base interactions energy: -373.198 where: short stacking energy: -138.253 Base-Backbone interact. energy: 0.108 local terms energy: -129.825103 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -36.417 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -507.612531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.612531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.796361 (E_RNA) where: Base-Base interactions energy: -376.177 where: short stacking energy: -140.914 Base-Backbone interact. energy: 4.528 local terms energy: -142.147558 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 6.184 (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: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -413.231128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.231128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.779400 (E_RNA) where: Base-Base interactions energy: -336.936 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.466 local terms energy: -85.376858 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -3.675 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 9.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -611.006366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.006366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.295413 (E_RNA) where: Base-Base interactions energy: -454.959 where: short stacking energy: -177.545 Base-Backbone interact. energy: -0.002 local terms energy: -156.334121 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -50.209 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -610.469168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.469168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709335 (E_RNA) where: Base-Base interactions energy: -438.645 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.280 local terms energy: -171.904924 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -29.694 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -600.445922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558759 (E_RNA) where: Base-Base interactions energy: -441.085 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.003 local terms energy: -159.470950 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -52.607 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -566.716020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.676156 (E_RNA) where: Base-Base interactions energy: -421.308 where: short stacking energy: -155.987 Base-Backbone interact. energy: -1.298 local terms energy: -145.069799 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -42.565 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: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -548.839630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.498845 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.392 local terms energy: -144.266745 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -551.189176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.189176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466645 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.024 local terms energy: -135.404669 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -539.113950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.113950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.837996 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -151.994 Base-Backbone interact. energy: 3.441 local terms energy: -134.554641 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -38.919 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: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.588105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.588105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.430472 (E_RNA) where: Base-Base interactions energy: -376.629 where: short stacking energy: -130.054 Base-Backbone interact. energy: -1.064 local terms energy: -123.895764 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -516.615667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.615667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639513 (E_RNA) where: Base-Base interactions energy: -383.050 where: short stacking energy: -138.547 Base-Backbone interact. energy: -0.046 local terms energy: -135.544395 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -40.093 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: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -418.608960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.608960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.588634 (E_RNA) where: Base-Base interactions energy: -310.247 where: short stacking energy: -119.857 Base-Backbone interact. energy: -0.152 local terms energy: -115.189660 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -616.785190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.785190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.185983 (E_RNA) where: Base-Base interactions energy: -451.545 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.172 local terms energy: -165.468982 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -51.388 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: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -605.385780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.385780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.962311 (E_RNA) where: Base-Base interactions energy: -439.923 where: short stacking energy: -174.553 Base-Backbone interact. energy: -0.587 local terms energy: -165.451858 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -48.718 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: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -602.932539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.219888 (E_RNA) where: Base-Base interactions energy: -449.472 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.003 local terms energy: -153.744891 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -49.178 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -572.655126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.655126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.257785 (E_RNA) where: Base-Base interactions energy: -429.339 where: short stacking energy: -155.949 Base-Backbone interact. energy: -0.406 local terms energy: -143.511899 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -40.553 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: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -552.834144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.834144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.909657 (E_RNA) where: Base-Base interactions energy: -417.322 where: short stacking energy: -151.703 Base-Backbone interact. energy: -0.035 local terms energy: -136.552993 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -560.724498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202836 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -156.749 Base-Backbone interact. energy: 1.607 local terms energy: -145.533682 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -518.068474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.068474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.581721 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -144.459 Base-Backbone interact. energy: 11.833 local terms energy: -139.111539 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -531.942995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.942995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.347770 (E_RNA) where: Base-Base interactions energy: -396.815 where: short stacking energy: -149.591 Base-Backbone interact. energy: 3.778 local terms energy: -141.310106 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -42.155 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -510.406115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.406115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.488977 (E_RNA) where: Base-Base interactions energy: -387.593 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.757 local terms energy: -123.139211 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -413.843359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.843359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.817605 (E_RNA) where: Base-Base interactions energy: -320.416 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.836 local terms energy: -102.565440 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 9.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -614.349679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.560853 (E_RNA) where: Base-Base interactions energy: -452.578 where: short stacking energy: -175.447 Base-Backbone interact. energy: -0.004 local terms energy: -162.365157 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -607.511419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.511419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.025198 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -168.919 Base-Backbone interact. energy: -0.002 local terms energy: -160.016058 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.701 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -598.176187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.176187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.258058 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.162 local terms energy: -164.606527 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -581.845766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298747 (E_RNA) where: Base-Base interactions energy: -435.290 where: short stacking energy: -160.309 Base-Backbone interact. energy: 0.685 local terms energy: -147.694403 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -40.989 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -546.924429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.976842 (E_RNA) where: Base-Base interactions energy: -396.189 where: short stacking energy: -140.863 Base-Backbone interact. energy: -0.025 local terms energy: -151.763242 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 1.052 (S_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: -561.668810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.668810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.473030 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.997 local terms energy: -146.387703 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -516.639658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.639658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.138255 (E_RNA) where: Base-Base interactions energy: -381.998 where: short stacking energy: -141.421 Base-Backbone interact. energy: 1.519 local terms energy: -137.659661 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -509.508487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.508487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.711056 (E_RNA) where: Base-Base interactions energy: -385.709 where: short stacking energy: -138.201 Base-Backbone interact. energy: 1.502 local terms energy: -129.503639 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 4.203 (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: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -524.697326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.697326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.505489 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.624 local terms energy: -129.168967 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -413.810435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.810435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152302 (E_RNA) where: Base-Base interactions energy: -303.897 where: short stacking energy: -118.979 Base-Backbone interact. energy: -0.882 local terms energy: -122.373767 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 13.342 (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: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.652438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.652438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.828000 (E_RNA) where: Base-Base interactions energy: -450.448 where: short stacking energy: -173.844 Base-Backbone interact. energy: -0.002 local terms energy: -156.377955 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.552 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: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -602.954019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.954019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.262407 (E_RNA) where: Base-Base interactions energy: -441.278 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.002 local terms energy: -162.019543 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -594.139801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.139801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.359014 (E_RNA) where: Base-Base interactions energy: -436.562 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.045 local terms energy: -157.752896 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -566.865924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.865924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.659330 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.655 local terms energy: -142.533835 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.268 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: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -564.575415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.575415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710386 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -153.043 Base-Backbone interact. energy: -0.084 local terms energy: -142.996077 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -39.829 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: 6, replica: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -533.499301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.499301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764621 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.005 local terms energy: -146.526860 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.456 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -512.315917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.653134 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -136.011 Base-Backbone interact. energy: 0.994 local terms energy: -125.520163 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 2.337 (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: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -505.067353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.067353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.228958 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -141.130 Base-Backbone interact. energy: -0.620 local terms energy: -125.446843 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -38.747 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -408.964050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.964050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.800554 (E_RNA) where: Base-Base interactions energy: -305.330 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.590 local terms energy: -113.880276 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -30.723 Dist. restrs. and SS energy: 10.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -498.271014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.271014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.340587 (E_RNA) where: Base-Base interactions energy: -372.701 where: short stacking energy: -138.558 Base-Backbone interact. energy: -0.188 local terms energy: -129.739714 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -604.307512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.307512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.380357 (E_RNA) where: Base-Base interactions energy: -442.496 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.002 local terms energy: -161.882094 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -602.671561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.671561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.046712 (E_RNA) where: Base-Base interactions energy: -437.443 where: short stacking energy: -170.850 Base-Backbone interact. energy: -0.037 local terms energy: -165.566919 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.306 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: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -603.597960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.597960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.716576 (E_RNA) where: Base-Base interactions energy: -437.366 where: short stacking energy: -165.700 Base-Backbone interact. energy: -0.001 local terms energy: -166.349697 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -570.056794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.056794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.632646 (E_RNA) where: Base-Base interactions energy: -430.859 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.493 local terms energy: -139.281173 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -556.948049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.948049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258157 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -152.322 Base-Backbone interact. energy: 0.545 local terms energy: -131.975331 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -39.909 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: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -546.701200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.701200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.234937 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -148.836 Base-Backbone interact. energy: -0.060 local terms energy: -144.147467 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -516.031675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.600392 (E_RNA) where: Base-Base interactions energy: -382.359 where: short stacking energy: -141.353 Base-Backbone interact. energy: -0.924 local terms energy: -140.317125 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 7.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -499.637012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.637012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.228905 (E_RNA) where: Base-Base interactions energy: -373.275 where: short stacking energy: -139.448 Base-Backbone interact. energy: 0.582 local terms energy: -129.535652 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 2.592 (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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -429.315548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.315548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.084385 (E_RNA) where: Base-Base interactions energy: -321.641 where: short stacking energy: -116.143 Base-Backbone interact. energy: -0.231 local terms energy: -114.212444 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -502.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.339583 (E_RNA) where: Base-Base interactions energy: -379.700 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.453 local terms energy: -124.186062 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -608.302628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.302628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.518468 (E_RNA) where: Base-Base interactions energy: -445.434 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.012 local terms energy: -163.072625 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -48.129 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -607.266789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.266789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.546459 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.010 local terms energy: -162.774847 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.074 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -607.113805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.311374 (E_RNA) where: Base-Base interactions energy: -451.727 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.006 local terms energy: -155.578304 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -50.749 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -574.033889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.033889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456860 (E_RNA) where: Base-Base interactions energy: -424.993 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.107 local terms energy: -149.356640 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -563.818786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.818786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701417 (E_RNA) where: Base-Base interactions energy: -425.498 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.709 local terms energy: -138.495147 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -42.125 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: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -534.641010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.641010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.390881 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.072 local terms energy: -125.146828 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -40.081 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -501.556934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.556934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.596626 (E_RNA) where: Base-Base interactions energy: -369.151 where: short stacking energy: -141.321 Base-Backbone interact. energy: 1.692 local terms energy: -140.137016 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -37.674 Dist. restrs. and SS energy: 6.040 (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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -497.690736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.690736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.238292 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.184 local terms energy: -135.591116 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 5.548 (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: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -500.857409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.857409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.944290 (E_RNA) where: Base-Base interactions energy: -372.889 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.331 local terms energy: -131.675333 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -396.028901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.028901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.285726 (E_RNA) where: Base-Base interactions energy: -292.518 where: short stacking energy: -99.224 Base-Backbone interact. energy: -0.389 local terms energy: -108.378457 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -17.982 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.978076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.978076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.061032 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.165 local terms energy: -168.626926 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -596.803433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.803433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.078446 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.042 local terms energy: -152.646759 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -594.595358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.595358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.847318 (E_RNA) where: Base-Base interactions energy: -435.980 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.025 local terms energy: -158.842986 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -48.819 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: 229 Temperature: 1.050000 Total energy: -568.205098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440083 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -154.084 Base-Backbone interact. energy: -0.221 local terms energy: -152.341720 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -560.459368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.459368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.309878 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -154.777 Base-Backbone interact. energy: -1.181 local terms energy: -137.516865 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -38.211 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -504.733514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.733514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554020 (E_RNA) where: Base-Base interactions energy: -373.686 where: short stacking energy: -138.720 Base-Backbone interact. energy: -0.404 local terms energy: -132.464079 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -34.407 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -535.695590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.695590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.790774 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -140.616 Base-Backbone interact. energy: -0.004 local terms energy: -149.181506 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -504.169835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.948499 (E_RNA) where: Base-Base interactions energy: -373.059 where: short stacking energy: -139.031 Base-Backbone interact. energy: 1.865 local terms energy: -136.571044 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -488.839869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.839869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.557463 (E_RNA) where: Base-Base interactions energy: -367.260 where: short stacking energy: -134.203 Base-Backbone interact. energy: -1.214 local terms energy: -123.083100 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -376.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.831189 (E_RNA) where: Base-Base interactions energy: -267.090 where: short stacking energy: -88.318 Base-Backbone interact. energy: -0.428 local terms energy: -116.313152 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 7.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -605.972846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.116793 (E_RNA) where: Base-Base interactions energy: -439.927 where: short stacking energy: -170.074 Base-Backbone interact. energy: 1.572 local terms energy: -167.761372 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -619.793815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.793815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.224445 (E_RNA) where: Base-Base interactions energy: -446.817 where: short stacking energy: -169.819 Base-Backbone interact. energy: -0.000 local terms energy: -173.406868 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.431 (S_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: 230 Temperature: 1.000000 Total energy: -590.255604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.255604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.654446 (E_RNA) where: Base-Base interactions energy: -431.627 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.002 local terms energy: -159.025566 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -557.766823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.766823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217405 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -142.308 Base-Backbone interact. energy: 2.716 local terms energy: -151.184083 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -40.009 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -551.754126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.754126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.259594 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -149.531 Base-Backbone interact. energy: 6.151 local terms energy: -151.541694 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -42.902 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: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -502.921506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.921506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.297935 (E_RNA) where: Base-Base interactions energy: -372.716 where: short stacking energy: -142.095 Base-Backbone interact. energy: -0.954 local terms energy: -131.627389 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -516.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.568925 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.348 local terms energy: -122.386809 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.228062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.228062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.869480 (E_RNA) where: Base-Base interactions energy: -383.140 where: short stacking energy: -138.944 Base-Backbone interact. energy: 2.983 local terms energy: -137.505057 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -509.982281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.982281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.049767 (E_RNA) where: Base-Base interactions energy: -376.514 where: short stacking energy: -141.261 Base-Backbone interact. energy: 0.529 local terms energy: -137.065020 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -375.075600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.075600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.535806 (E_RNA) where: Base-Base interactions energy: -276.763 where: short stacking energy: -87.625 Base-Backbone interact. energy: 1.413 local terms energy: -103.185441 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -17.719 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: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -617.047694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.047694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.222158 (E_RNA) where: Base-Base interactions energy: -449.664 where: short stacking energy: -174.761 Base-Backbone interact. energy: -0.007 local terms energy: -167.550839 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -48.801 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: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -600.843977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.981325 (E_RNA) where: Base-Base interactions energy: -447.669 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.002 local terms energy: -153.310433 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -49.784 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: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -603.847396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.847396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924221 (E_RNA) where: Base-Base interactions energy: -443.452 where: short stacking energy: -167.148 Base-Backbone interact. energy: 1.433 local terms energy: -161.904697 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.111 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -557.847546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.552640 (E_RNA) where: Base-Base interactions energy: -416.385 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.903 local terms energy: -141.264549 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -559.424313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.424313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.248326 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.591 local terms energy: -139.380286 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -519.253013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.253013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.031237 (E_RNA) where: Base-Base interactions energy: -383.923 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.826 local terms energy: -136.513677 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -510.739350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.739350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.716544 (E_RNA) where: Base-Base interactions energy: -382.827 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.516 local terms energy: -129.374029 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -512.077505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.077505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.865319 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -140.461 Base-Backbone interact. energy: -0.188 local terms energy: -133.719512 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.393 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -518.091900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.091900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.469864 (E_RNA) where: Base-Base interactions energy: -393.407 where: short stacking energy: -142.040 Base-Backbone interact. energy: -0.388 local terms energy: -128.675052 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 4.378 (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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -395.959583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.959583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.327016 (E_RNA) where: Base-Base interactions energy: -290.935 where: short stacking energy: -102.200 Base-Backbone interact. energy: -1.211 local terms energy: -112.181491 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 8.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -606.238810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.238810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.439350 (E_RNA) where: Base-Base interactions energy: -441.832 where: short stacking energy: -167.919 Base-Backbone interact. energy: -0.042 local terms energy: -164.565316 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -597.198036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.198036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.595712 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.015 local terms energy: -161.492452 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -49.064 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -603.503606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.503606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.647829 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.256 local terms energy: -167.098359 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.165 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -559.020172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.020172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308144 (E_RNA) where: Base-Base interactions energy: -412.434 where: short stacking energy: -148.673 Base-Backbone interact. energy: -0.548 local terms energy: -147.325367 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -42.001 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: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -532.977992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.977992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.714199 (E_RNA) where: Base-Base interactions energy: -392.650 where: short stacking energy: -141.060 Base-Backbone interact. energy: -1.133 local terms energy: -140.619524 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -542.309119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.669680 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.634 local terms energy: -134.942491 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -40.273 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -529.262841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.730475 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -141.452 Base-Backbone interact. energy: -0.078 local terms energy: -137.748868 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -484.131975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.131975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070674 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -125.855 Base-Backbone interact. energy: 0.827 local terms energy: -136.413251 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -512.477599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.477599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.336631 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -139.523 Base-Backbone interact. energy: 0.189 local terms energy: -127.894231 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -418.780314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.780314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.872991 (E_RNA) where: Base-Base interactions energy: -319.814 where: short stacking energy: -111.305 Base-Backbone interact. energy: 0.787 local terms energy: -105.846552 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -21.773 Dist. restrs. and SS energy: 6.093 (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: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -613.514222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.514222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.728621 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.203 local terms energy: -168.868988 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -52.110 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -607.125414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.457064 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -174.618 Base-Backbone interact. energy: -0.009 local terms energy: -162.217104 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -591.820555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.820555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.047359 (E_RNA) where: Base-Base interactions energy: -441.423 where: short stacking energy: -167.210 Base-Backbone interact. energy: -0.008 local terms energy: -150.616769 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.187 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: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -535.050894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.050894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.589708 (E_RNA) where: Base-Base interactions energy: -397.837 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.318 local terms energy: -138.435233 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -38.423 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: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -558.574779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.574779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.318987 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -159.506 Base-Backbone interact. energy: 6.325 local terms energy: -144.919638 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -41.139 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -556.467571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.805524 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -154.808 Base-Backbone interact. energy: 1.737 local terms energy: -142.961077 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -530.150610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.951050 (E_RNA) where: Base-Base interactions energy: -396.512 where: short stacking energy: -153.721 Base-Backbone interact. energy: 0.475 local terms energy: -138.444793 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -519.799236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.799236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.325462 (E_RNA) where: Base-Base interactions energy: -403.130 where: short stacking energy: -136.405 Base-Backbone interact. energy: 2.351 local terms energy: -119.545536 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -38.476 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -496.039399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.764237 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -132.309 Base-Backbone interact. energy: -0.064 local terms energy: -133.492907 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -388.109360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.109360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.675591 (E_RNA) where: Base-Base interactions energy: -284.388 where: short stacking energy: -111.876 Base-Backbone interact. energy: -2.519 local terms energy: -111.769154 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -612.822389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.822389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.988187 (E_RNA) where: Base-Base interactions energy: -443.650 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.486 local terms energy: -168.852335 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -52.092 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.171474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.410889 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.003 local terms energy: -159.200513 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.390 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -586.487568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.487568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715059 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -162.526 Base-Backbone interact. energy: -0.149 local terms energy: -156.048351 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -48.955 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -549.648873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545240 (E_RNA) where: Base-Base interactions energy: -404.575 where: short stacking energy: -144.250 Base-Backbone interact. energy: -1.689 local terms energy: -145.966653 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -548.536413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.536413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833306 (E_RNA) where: Base-Base interactions energy: -412.203 where: short stacking energy: -149.404 Base-Backbone interact. energy: 1.213 local terms energy: -137.842565 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -40.415 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: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -563.017801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816336 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -153.595 Base-Backbone interact. energy: -0.453 local terms energy: -148.847304 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -42.037 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: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -533.468247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.468247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.230085 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -136.265 Base-Backbone interact. energy: 0.072 local terms energy: -143.807601 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -40.190 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: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -513.112218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.112218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595825 (E_RNA) where: Base-Base interactions energy: -383.180 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.032 local terms energy: -131.469905 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -494.582832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.582832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.406245 (E_RNA) where: Base-Base interactions energy: -363.128 where: short stacking energy: -132.898 Base-Backbone interact. energy: -1.350 local terms energy: -133.928176 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 3.823 (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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -399.239792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.239792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.238520 (E_RNA) where: Base-Base interactions energy: -301.606 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.235 local terms energy: -102.397810 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -619.143649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.143649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.324333 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -168.263 Base-Backbone interact. energy: -0.069 local terms energy: -173.883434 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -52.478 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: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.629553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.629553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.800650 (E_RNA) where: Base-Base interactions energy: -453.079 where: short stacking energy: -171.674 Base-Backbone interact. energy: -0.041 local terms energy: -151.998514 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -591.097874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.097874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.475989 (E_RNA) where: Base-Base interactions energy: -434.554 where: short stacking energy: -166.177 Base-Backbone interact. energy: -0.096 local terms energy: -156.826614 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -559.847909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.683650 (E_RNA) where: Base-Base interactions energy: -417.375 where: short stacking energy: -153.216 Base-Backbone interact. energy: 1.899 local terms energy: -145.380503 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -532.970362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.970362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010051 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -142.067 Base-Backbone interact. energy: 0.511 local terms energy: -138.078417 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 5.040 (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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -550.014416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.014416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.111005 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -149.062 Base-Backbone interact. energy: 0.987 local terms energy: -142.711612 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -533.127182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.127182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.847440 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -133.908 Base-Backbone interact. energy: -0.079 local terms energy: -142.924150 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -37.081 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: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -500.947930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.947930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.630438 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -142.704 Base-Backbone interact. energy: 0.355 local terms energy: -132.266225 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -36.827 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -511.227272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.227272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.129531 (E_RNA) where: Base-Base interactions energy: -397.644 where: short stacking energy: -144.413 Base-Backbone interact. energy: 0.907 local terms energy: -115.392520 where: bonds (distance) C4'-P energy: -10.946 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -40.090 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -395.599142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.727435 (E_RNA) where: Base-Base interactions energy: -287.434 where: short stacking energy: -109.764 Base-Backbone interact. energy: -0.442 local terms energy: -119.850808 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 12.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -618.661551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.661551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.021219 (E_RNA) where: Base-Base interactions energy: -448.294 where: short stacking energy: -174.672 Base-Backbone interact. energy: -0.001 local terms energy: -170.725959 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -605.352500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.395944 (E_RNA) where: Base-Base interactions energy: -436.386 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.017 local terms energy: -169.224846 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -563.910521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615353 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.271 local terms energy: -144.845276 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -37.302 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -577.340543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713135 (E_RNA) where: Base-Base interactions energy: -428.193 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.002 local terms energy: -149.518215 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.535 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: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -532.967268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.967268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702390 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -146.723 Base-Backbone interact. energy: -2.856 local terms energy: -133.930100 where: bonds (distance) C4'-P energy: -30.790 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -40.426 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: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -553.337384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995654 (E_RNA) where: Base-Base interactions energy: -412.447 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.380 local terms energy: -141.168819 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -40.889 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: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -506.715969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.715969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.585163 (E_RNA) where: Base-Base interactions energy: -384.224 where: short stacking energy: -146.845 Base-Backbone interact. energy: 0.111 local terms energy: -125.938110 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -518.279045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.279045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.446022 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -139.389 Base-Backbone interact. energy: 1.506 local terms energy: -140.008370 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 5.167 (S_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: 236 Temperature: 1.300000 Total energy: -512.194553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.895081 (E_RNA) where: Base-Base interactions energy: -397.503 where: short stacking energy: -144.735 Base-Backbone interact. energy: 1.011 local terms energy: -116.403467 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -10.305 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -36.141 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: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -381.885553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.885553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.174513 (E_RNA) where: Base-Base interactions energy: -281.803 where: short stacking energy: -91.951 Base-Backbone interact. energy: -1.077 local terms energy: -109.294734 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 10.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -615.922819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.922819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.314359 (E_RNA) where: Base-Base interactions energy: -450.566 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.001 local terms energy: -165.747237 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -613.866614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.866614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.083369 (E_RNA) where: Base-Base interactions energy: -448.534 where: short stacking energy: -174.497 Base-Backbone interact. energy: -0.212 local terms energy: -165.337116 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -567.222311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.222311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.469544 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.385 local terms energy: -148.929806 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -38.762 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -587.609420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.270612 (E_RNA) where: Base-Base interactions energy: -430.959 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.159 local terms energy: -157.152307 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -49.563 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -535.001700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.001700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632049 (E_RNA) where: Base-Base interactions energy: -392.908 where: short stacking energy: -143.936 Base-Backbone interact. energy: 1.415 local terms energy: -145.139744 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -554.196628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.196628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.598184 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.304 local terms energy: -127.506699 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -519.100355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.100355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.122104 (E_RNA) where: Base-Base interactions energy: -385.766 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.092 local terms energy: -135.020310 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -517.580143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.580143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.472239 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -145.857 Base-Backbone interact. energy: 6.189 local terms energy: -129.117093 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -37.186 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: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -503.736314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.736314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.801696 (E_RNA) where: Base-Base interactions energy: -387.044 where: short stacking energy: -142.869 Base-Backbone interact. energy: -0.040 local terms energy: -121.717524 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -389.928699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.989386 (E_RNA) where: Base-Base interactions energy: -295.448 where: short stacking energy: -111.967 Base-Backbone interact. energy: 0.803 local terms energy: -106.345122 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -24.634 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: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -617.526174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.526174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.748842 (E_RNA) where: Base-Base interactions energy: -446.027 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.041 local terms energy: -171.680352 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.777 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -613.844284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.844284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.118356 (E_RNA) where: Base-Base interactions energy: -447.805 where: short stacking energy: -172.569 Base-Backbone interact. energy: -0.004 local terms energy: -166.309061 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -602.031323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.031323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271028 (E_RNA) where: Base-Base interactions energy: -442.375 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.001 local terms energy: -159.895164 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -562.929957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.929957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.303363 (E_RNA) where: Base-Base interactions energy: -415.087 where: short stacking energy: -154.124 Base-Backbone interact. energy: -0.447 local terms energy: -147.770008 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -39.688 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: 6 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -559.804692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.804692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.453010 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -142.699 Base-Backbone interact. energy: 0.090 local terms energy: -152.226736 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -41.797 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -524.815673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.815673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.041172 (E_RNA) where: Base-Base interactions energy: -394.740 where: short stacking energy: -145.751 Base-Backbone interact. energy: 0.673 local terms energy: -131.974813 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -37.429 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -517.099732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.099732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.001085 (E_RNA) where: Base-Base interactions energy: -384.043 where: short stacking energy: -144.130 Base-Backbone interact. energy: 1.106 local terms energy: -136.063413 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -35.001 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -501.127685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.127685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.037944 (E_RNA) where: Base-Base interactions energy: -367.435 where: short stacking energy: -134.447 Base-Backbone interact. energy: 0.855 local terms energy: -136.458501 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -491.923166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.923166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302960 (E_RNA) where: Base-Base interactions energy: -373.608 where: short stacking energy: -137.162 Base-Backbone interact. energy: -0.427 local terms energy: -122.267757 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 4.380 (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: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -403.785455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.785455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.739380 (E_RNA) where: Base-Base interactions energy: -298.335 where: short stacking energy: -97.132 Base-Backbone interact. energy: 0.639 local terms energy: -112.043577 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -25.327 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: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -610.280054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.280054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.857213 (E_RNA) where: Base-Base interactions energy: -448.397 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.000 local terms energy: -162.459806 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -51.055 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -609.453576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.453576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.735226 (E_RNA) where: Base-Base interactions energy: -444.661 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.583 local terms energy: -164.491256 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -604.264408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.264408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.414426 (E_RNA) where: Base-Base interactions energy: -443.748 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.004 local terms energy: -160.662418 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -50.577 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -562.063461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.391369 (E_RNA) where: Base-Base interactions energy: -415.049 where: short stacking energy: -149.223 Base-Backbone interact. energy: 4.439 local terms energy: -151.780903 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -42.224 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -559.442792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.748331 (E_RNA) where: Base-Base interactions energy: -420.367 where: short stacking energy: -147.396 Base-Backbone interact. energy: 0.510 local terms energy: -140.763503 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -536.052862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.752401 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -145.395 Base-Backbone interact. energy: 0.177 local terms energy: -132.141690 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.880 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -517.462276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.462276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.548764 (E_RNA) where: Base-Base interactions energy: -388.771 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.272 local terms energy: -132.748588 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -496.912660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.912660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.309270 (E_RNA) where: Base-Base interactions energy: -371.485 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.389 local terms energy: -126.542095 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -485.188061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.745597 (E_RNA) where: Base-Base interactions energy: -359.842 where: short stacking energy: -128.535 Base-Backbone interact. energy: -0.917 local terms energy: -126.986219 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -391.706286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.706286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.429102 (E_RNA) where: Base-Base interactions energy: -300.835 where: short stacking energy: -98.073 Base-Backbone interact. energy: 0.896 local terms energy: -96.490576 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -20.223 Dist. restrs. and SS energy: 4.723 (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: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -621.439078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.439078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.731480 (E_RNA) where: Base-Base interactions energy: -453.183 where: short stacking energy: -171.542 Base-Backbone interact. energy: -0.043 local terms energy: -168.506070 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -52.753 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -601.314160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.314160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.436077 (E_RNA) where: Base-Base interactions energy: -439.073 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.002 local terms energy: -162.361516 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -51.301 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: 2 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -592.429848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.429848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.820290 (E_RNA) where: Base-Base interactions energy: -435.100 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -157.719437 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.740 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: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -574.684503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.087746 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.741 local terms energy: -143.670239 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -41.438 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: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -537.239082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.239082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123542 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -146.935 Base-Backbone interact. energy: -0.428 local terms energy: -135.759403 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -39.763 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: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -553.343734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.343734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881848 (E_RNA) where: Base-Base interactions energy: -419.492 where: short stacking energy: -147.479 Base-Backbone interact. energy: 4.153 local terms energy: -138.541877 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.393 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: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -520.289117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.289117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.088772 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -143.151 Base-Backbone interact. energy: 1.935 local terms energy: -129.096326 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -503.819480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.914205 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -141.200 Base-Backbone interact. energy: 1.486 local terms energy: -128.843717 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -493.427535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.427535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.462428 (E_RNA) where: Base-Base interactions energy: -379.162 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.236 local terms energy: -117.683408 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -387.106180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.106180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.872046 (E_RNA) where: Base-Base interactions energy: -286.444 where: short stacking energy: -104.425 Base-Backbone interact. energy: -0.092 local terms energy: -105.336234 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -21.504 Dist. restrs. and SS energy: 4.766 (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: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -613.058593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.058593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.413052 (E_RNA) where: Base-Base interactions energy: -450.360 where: short stacking energy: -176.201 Base-Backbone interact. energy: -0.002 local terms energy: -163.050469 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -595.740714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.740714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.141414 (E_RNA) where: Base-Base interactions energy: -445.372 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.001 local terms energy: -150.768436 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -598.089436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.089436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178231 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.001 local terms energy: -167.189893 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.599 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -566.176367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617004 (E_RNA) where: Base-Base interactions energy: -421.723 where: short stacking energy: -155.918 Base-Backbone interact. energy: 1.261 local terms energy: -146.154615 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -40.031 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: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -547.744318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.744318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987048 (E_RNA) where: Base-Base interactions energy: -413.321 where: short stacking energy: -147.847 Base-Backbone interact. energy: 2.571 local terms energy: -137.237018 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -37.883 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: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -554.261185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.261185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.954951 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.451 local terms energy: -139.922608 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -514.669267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.669267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493331 (E_RNA) where: Base-Base interactions energy: -388.149 where: short stacking energy: -140.007 Base-Backbone interact. energy: -0.876 local terms energy: -126.467681 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -506.520595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.520595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.385788 (E_RNA) where: Base-Base interactions energy: -371.843 where: short stacking energy: -134.405 Base-Backbone interact. energy: 0.684 local terms energy: -137.922542 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -508.556212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.556212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.825961 (E_RNA) where: Base-Base interactions energy: -383.820 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.010 local terms energy: -126.995922 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -383.466175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.466175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.449784 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -117.255 Base-Backbone interact. energy: -1.360 local terms energy: -100.828685 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 13.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -606.110930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152282 (E_RNA) where: Base-Base interactions energy: -450.285 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.002 local terms energy: -155.865116 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -609.894431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.894431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.034109 (E_RNA) where: Base-Base interactions energy: -447.518 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.000 local terms energy: -162.887187 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -603.398746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.398746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.519160 (E_RNA) where: Base-Base interactions energy: -447.721 where: short stacking energy: -167.320 Base-Backbone interact. energy: -0.001 local terms energy: -155.797183 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -50.817 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: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -557.522640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.522640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771247 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -154.490 Base-Backbone interact. energy: -1.021 local terms energy: -143.006385 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -542.686267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.686267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040048 (E_RNA) where: Base-Base interactions energy: -395.055 where: short stacking energy: -147.816 Base-Backbone interact. energy: -0.366 local terms energy: -147.618869 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.224 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -559.783452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.783452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.347373 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -158.392 Base-Backbone interact. energy: 1.526 local terms energy: -145.494599 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -42.889 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -532.965037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.965037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440770 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -149.308 Base-Backbone interact. energy: -0.190 local terms energy: -134.213691 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -507.877826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.877826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.422586 (E_RNA) where: Base-Base interactions energy: -381.585 where: short stacking energy: -138.940 Base-Backbone interact. energy: -0.125 local terms energy: -128.712317 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 2.545 (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: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -508.414440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.414440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.697019 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -135.497 Base-Backbone interact. energy: 3.748 local terms energy: -128.949786 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -373.945352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.945352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.924935 (E_RNA) where: Base-Base interactions energy: -271.506 where: short stacking energy: -101.999 Base-Backbone interact. energy: 3.488 local terms energy: -113.906646 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -604.018474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.018474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.184752 (E_RNA) where: Base-Base interactions energy: -445.301 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.005 local terms energy: -159.282897 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -612.365968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.365968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.466519 (E_RNA) where: Base-Base interactions energy: -444.941 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.280 local terms energy: -167.274008 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -602.690397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.690397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.964617 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.001 local terms energy: -160.639708 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -543.382622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.382622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.694925 (E_RNA) where: Base-Base interactions energy: -398.162 where: short stacking energy: -149.654 Base-Backbone interact. energy: 2.627 local terms energy: -149.159199 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.312 (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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -554.222706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.112509 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -154.339 Base-Backbone interact. energy: 0.316 local terms energy: -139.481872 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -39.423 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -550.361207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089476 (E_RNA) where: Base-Base interactions energy: -417.506 where: short stacking energy: -153.239 Base-Backbone interact. energy: 0.284 local terms energy: -133.867638 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -40.274 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -527.432664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988860 (E_RNA) where: Base-Base interactions energy: -398.742 where: short stacking energy: -143.352 Base-Backbone interact. energy: 4.625 local terms energy: -133.871567 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -513.692538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.692538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.055271 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -142.430 Base-Backbone interact. energy: 0.705 local terms energy: -137.624901 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 2.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -483.263472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.263472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.951119 (E_RNA) where: Base-Base interactions energy: -346.446 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.714 local terms energy: -137.791389 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 1.688 (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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -375.865246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.096629 (E_RNA) where: Base-Base interactions energy: -280.848 where: short stacking energy: -93.103 Base-Backbone interact. energy: 1.501 local terms energy: -103.749805 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 7.231 (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: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -608.998549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.263572 (E_RNA) where: Base-Base interactions energy: -452.957 where: short stacking energy: -180.718 Base-Backbone interact. energy: -0.004 local terms energy: -156.302001 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -609.221567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.440491 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.313 local terms energy: -163.289481 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -597.372779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.481229 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.003 local terms energy: -155.597513 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -557.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.694014 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.140 local terms energy: -145.277131 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -38.832 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -572.265365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.423666 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -157.121 Base-Backbone interact. energy: 3.092 local terms energy: -148.368001 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.115 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -546.064468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.064468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.324535 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -154.339 Base-Backbone interact. energy: 0.967 local terms energy: -128.244710 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -9.825 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -40.613 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: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -527.748478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.754670 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -149.805 Base-Backbone interact. energy: 0.110 local terms energy: -135.455253 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -37.684 Dist. restrs. and SS energy: 1.006 (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: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -520.512588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.058150 (E_RNA) where: Base-Base interactions energy: -387.214 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.014 local terms energy: -135.829573 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -484.343524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.343524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.739118 (E_RNA) where: Base-Base interactions energy: -375.440 where: short stacking energy: -132.901 Base-Backbone interact. energy: -0.825 local terms energy: -112.473967 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 4.396 (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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -420.873186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.873186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.051842 (E_RNA) where: Base-Base interactions energy: -308.534 where: short stacking energy: -117.785 Base-Backbone interact. energy: -1.172 local terms energy: -116.345598 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -614.144087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.144087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.456418 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -171.552 Base-Backbone interact. energy: -0.413 local terms energy: -166.313214 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -51.315 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: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -607.496047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.496047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.795028 (E_RNA) where: Base-Base interactions energy: -443.220 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.416 local terms energy: -164.158522 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -48.614 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: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -591.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778870 (E_RNA) where: Base-Base interactions energy: -430.382 where: short stacking energy: -160.350 Base-Backbone interact. energy: -0.398 local terms energy: -160.999233 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.598 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -568.799578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524628 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -158.970 Base-Backbone interact. energy: 1.098 local terms energy: -144.422454 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -543.292034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.612232 (E_RNA) where: Base-Base interactions energy: -404.654 where: short stacking energy: -149.074 Base-Backbone interact. energy: 5.589 local terms energy: -144.547236 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.898 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: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -547.328794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.328794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758368 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.385 local terms energy: -140.686607 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.517 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: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -527.363502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.363502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825382 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.608 local terms energy: -132.315823 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -508.413459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.413459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.074846 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -141.495 Base-Backbone interact. energy: -1.022 local terms energy: -121.394914 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -471.377184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.377184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.311735 (E_RNA) where: Base-Base interactions energy: -358.749 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.236 local terms energy: -119.326037 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -468.405386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.405386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.075869 (E_RNA) where: Base-Base interactions energy: -339.175 where: short stacking energy: -129.175 Base-Backbone interact. energy: 1.036 local terms energy: -133.936773 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 3.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -614.539923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.539923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.740947 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -172.384 Base-Backbone interact. energy: -0.067 local terms energy: -168.749469 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -28.081 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -612.536964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.536964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.712474 (E_RNA) where: Base-Base interactions energy: -449.728 where: short stacking energy: -171.115 Base-Backbone interact. energy: -0.001 local terms energy: -162.983742 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -50.980 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: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.912508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.263313 (E_RNA) where: Base-Base interactions energy: -430.368 where: short stacking energy: -169.324 Base-Backbone interact. energy: -0.001 local terms energy: -164.894744 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -51.029 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -557.335798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.335798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169514 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -155.103 Base-Backbone interact. energy: 1.139 local terms energy: -139.418668 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -561.494648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223872 (E_RNA) where: Base-Base interactions energy: -419.470 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.635 local terms energy: -142.119016 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -39.637 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: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -534.496915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.921626 (E_RNA) where: Base-Base interactions energy: -403.746 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.019 local terms energy: -133.156545 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -527.956464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.956464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.037287 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.798 local terms energy: -135.615838 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -512.233964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.233964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.104989 (E_RNA) where: Base-Base interactions energy: -388.303 where: short stacking energy: -143.891 Base-Backbone interact. energy: 2.871 local terms energy: -128.672824 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -505.803718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.803718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.319654 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -131.480 Base-Backbone interact. energy: 1.028 local terms energy: -125.656249 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -40.015 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -476.362633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.362633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.932543 (E_RNA) where: Base-Base interactions energy: -363.944 where: short stacking energy: -126.274 Base-Backbone interact. energy: 3.036 local terms energy: -117.023916 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 1.570 (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: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -614.018105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.018105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.300577 (E_RNA) where: Base-Base interactions energy: -443.990 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.003 local terms energy: -170.307699 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -51.361 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -602.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.325802 (E_RNA) where: Base-Base interactions energy: -437.881 where: short stacking energy: -166.407 Base-Backbone interact. energy: -0.277 local terms energy: -164.168214 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -49.485 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: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -605.634533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.634533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.728386 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.002 local terms energy: -161.170674 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -49.527 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: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -562.455942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.455942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.306586 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -154.181 Base-Backbone interact. energy: 0.098 local terms energy: -148.553804 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -41.539 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: 5, replica: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -567.590502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.590502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663982 (E_RNA) where: Base-Base interactions energy: -426.502 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.600 local terms energy: -140.562493 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -37.896 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -537.388917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.096491 (E_RNA) where: Base-Base interactions energy: -402.496 where: short stacking energy: -146.921 Base-Backbone interact. energy: 0.082 local terms energy: -135.682307 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -41.541 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: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -539.271199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.271199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922508 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -144.271 Base-Backbone interact. energy: -0.020 local terms energy: -135.509811 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -523.931588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.931588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215778 (E_RNA) where: Base-Base interactions energy: -391.187 where: short stacking energy: -133.980 Base-Backbone interact. energy: -0.249 local terms energy: -133.089804 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -497.984057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.873350 (E_RNA) where: Base-Base interactions energy: -382.683 where: short stacking energy: -147.622 Base-Backbone interact. energy: 1.254 local terms energy: -118.444255 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -482.084516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.084516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.084684 (E_RNA) where: Base-Base interactions energy: -360.668 where: short stacking energy: -133.808 Base-Backbone interact. energy: 0.886 local terms energy: -126.302665 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -36.418 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -607.595447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.595447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.848125 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.408 local terms energy: -163.080362 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -613.684902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.684902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.967173 (E_RNA) where: Base-Base interactions energy: -448.119 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.002 local terms energy: -165.845956 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -565.947239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.947239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.258525 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -157.210 Base-Backbone interact. energy: 0.377 local terms energy: -145.631817 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -42.818 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -598.364402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099656 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.017 local terms energy: -159.668941 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.387 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -544.720081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.615734 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -151.042 Base-Backbone interact. energy: 1.351 local terms energy: -145.977981 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.737 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: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -546.727502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.727502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900819 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -147.115 Base-Backbone interact. energy: -0.801 local terms energy: -129.690710 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -37.929 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: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -551.027786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.027786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585626 (E_RNA) where: Base-Base interactions energy: -408.053 where: short stacking energy: -151.472 Base-Backbone interact. energy: 1.177 local terms energy: -144.709583 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -40.619 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: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -508.863313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.863313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.455338 (E_RNA) where: Base-Base interactions energy: -385.205 where: short stacking energy: -139.095 Base-Backbone interact. energy: -1.118 local terms energy: -124.447143 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -510.630698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.630698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.875972 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -143.907 Base-Backbone interact. energy: 0.329 local terms energy: -125.986007 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -476.896621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.896621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.694507 (E_RNA) where: Base-Base interactions energy: -364.280 where: short stacking energy: -128.877 Base-Backbone interact. energy: 0.080 local terms energy: -114.494160 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -611.445622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.445622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.782680 (E_RNA) where: Base-Base interactions energy: -447.221 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.249 local terms energy: -164.312743 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.525 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: 249 Temperature: 0.950000 Total energy: -608.235313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.612791 (E_RNA) where: Base-Base interactions energy: -437.425 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.071 local terms energy: -171.116759 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -575.274006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017502 (E_RNA) where: Base-Base interactions energy: -426.364 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.408 local terms energy: -149.244983 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -596.977920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.977920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.159650 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -172.156 Base-Backbone interact. energy: -0.090 local terms energy: -158.259957 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -539.772349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.772349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.579910 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -151.765 Base-Backbone interact. energy: 7.713 local terms energy: -142.369957 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -555.352556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.352556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.742429 (E_RNA) where: Base-Base interactions energy: -414.880 where: short stacking energy: -147.879 Base-Backbone interact. energy: 1.182 local terms energy: -142.044267 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -41.161 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: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -541.751651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.751651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258243 (E_RNA) where: Base-Base interactions energy: -407.969 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.529 local terms energy: -133.760740 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -38.614 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -523.234230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.234230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.336393 (E_RNA) where: Base-Base interactions energy: -393.479 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.568 local terms energy: -130.981575 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -509.201401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.201401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790369 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -134.422 Base-Backbone interact. energy: -1.882 local terms energy: -137.378929 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -35.042 Dist. restrs. and SS energy: 7.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -478.182691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.182691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.042350 (E_RNA) where: Base-Base interactions energy: -354.182 where: short stacking energy: -131.875 Base-Backbone interact. energy: 0.080 local terms energy: -126.941059 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -611.904374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.904374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.033684 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -174.071 Base-Backbone interact. energy: -0.001 local terms energy: -165.871814 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -49.823 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -601.655871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.655871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.821248 (E_RNA) where: Base-Base interactions energy: -437.619 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.216 local terms energy: -163.986877 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -603.139944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.139944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789007 (E_RNA) where: Base-Base interactions energy: -440.539 where: short stacking energy: -169.930 Base-Backbone interact. energy: -0.004 local terms energy: -163.245884 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -563.338197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712856 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -153.345 Base-Backbone interact. energy: 0.975 local terms energy: -148.111193 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -42.489 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -550.217798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.217798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602825 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -154.766 Base-Backbone interact. energy: 3.592 local terms energy: -133.919994 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -40.483 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: 250 Temperature: 1.150000 Total energy: -543.828782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.828782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.316709 (E_RNA) where: Base-Base interactions energy: -398.870 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.027 local terms energy: -146.419810 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -40.140 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: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -555.894781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559207 (E_RNA) where: Base-Base interactions energy: -408.580 where: short stacking energy: -145.469 Base-Backbone interact. energy: 0.061 local terms energy: -148.040207 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -41.160 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -524.096181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.096181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490826 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.118 local terms energy: -127.636171 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -498.481907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.481907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492685 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -141.250 Base-Backbone interact. energy: 3.032 local terms energy: -119.236542 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -481.398798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.398798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.069334 (E_RNA) where: Base-Base interactions energy: -352.518 where: short stacking energy: -129.375 Base-Backbone interact. energy: 1.672 local terms energy: -132.223089 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -610.088507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.088507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.490854 (E_RNA) where: Base-Base interactions energy: -444.137 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.006 local terms energy: -166.347815 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -50.143 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: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -599.995933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.995933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.165732 (E_RNA) where: Base-Base interactions energy: -438.769 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.041 local terms energy: -161.561282 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -606.930533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.930533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.066102 (E_RNA) where: Base-Base interactions energy: -445.825 where: short stacking energy: -168.030 Base-Backbone interact. energy: -0.587 local terms energy: -160.653916 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -49.558 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: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -565.175897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.175897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393568 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -152.166 Base-Backbone interact. energy: 0.372 local terms energy: -149.542425 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -42.255 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: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -565.485273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.485273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297888 (E_RNA) where: Base-Base interactions energy: -419.036 where: short stacking energy: -155.139 Base-Backbone interact. energy: 0.266 local terms energy: -147.528380 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -519.843011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.843011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.954885 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.338 local terms energy: -124.270298 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -531.568097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.568097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.932764 (E_RNA) where: Base-Base interactions energy: -399.486 where: short stacking energy: -146.315 Base-Backbone interact. energy: -1.107 local terms energy: -131.339681 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -37.270 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -512.177971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.001893 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -143.932 Base-Backbone interact. energy: 2.360 local terms energy: -133.255618 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -40.404 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: 9, replica: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -510.438190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.438190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736059 (E_RNA) where: Base-Base interactions energy: -377.156 where: short stacking energy: -143.447 Base-Backbone interact. energy: -0.149 local terms energy: -136.431418 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -41.502 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -489.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.284400 (E_RNA) where: Base-Base interactions energy: -369.703 where: short stacking energy: -139.696 Base-Backbone interact. energy: -0.541 local terms energy: -121.039692 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -614.392354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.392354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.941547 (E_RNA) where: Base-Base interactions energy: -449.029 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.412 local terms energy: -165.525897 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -604.711578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.166033 (E_RNA) where: Base-Base interactions energy: -446.465 where: short stacking energy: -170.708 Base-Backbone interact. energy: -0.002 local terms energy: -158.699061 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -52.053 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: 252 Temperature: 1.000000 Total energy: -601.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.523332 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -171.597 Base-Backbone interact. energy: -0.001 local terms energy: -162.474312 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -554.344668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.344668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901917 (E_RNA) where: Base-Base interactions energy: -401.170 where: short stacking energy: -146.776 Base-Backbone interact. energy: -1.215 local terms energy: -153.517294 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -564.823586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.239101 (E_RNA) where: Base-Base interactions energy: -421.779 where: short stacking energy: -159.230 Base-Backbone interact. energy: 0.511 local terms energy: -143.971683 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -42.708 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: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -526.925050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386323 (E_RNA) where: Base-Base interactions energy: -386.977 where: short stacking energy: -141.829 Base-Backbone interact. energy: -0.068 local terms energy: -142.341072 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 2.461 (S_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: 252 Temperature: 1.200000 Total energy: -535.493313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.493313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.853655 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -137.529 Base-Backbone interact. energy: 1.774 local terms energy: -148.097674 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -530.862068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.454668 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.715 local terms energy: -131.884473 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -36.232 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -474.504160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.504160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186513 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -128.048 Base-Backbone interact. energy: 3.347 local terms energy: -124.061877 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 2.682 (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: 252 Temperature: 1.350000 Total energy: -495.044497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.044497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.966063 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -134.411 Base-Backbone interact. energy: 3.258 local terms energy: -128.134392 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -36.031 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -611.109968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.109968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.278892 (E_RNA) where: Base-Base interactions energy: -445.314 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.239 local terms energy: -165.830369 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -610.662440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.662440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.768629 (E_RNA) where: Base-Base interactions energy: -442.269 where: short stacking energy: -168.383 Base-Backbone interact. energy: -0.003 local terms energy: -168.495919 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -52.125 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: 253 Temperature: 1.000000 Total energy: -597.116457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.116457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.794022 (E_RNA) where: Base-Base interactions energy: -433.434 where: short stacking energy: -164.895 Base-Backbone interact. energy: -0.211 local terms energy: -164.148821 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.563 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: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -578.841413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349305 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.687 local terms energy: -157.396008 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -555.228594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739776 (E_RNA) where: Base-Base interactions energy: -415.829 where: short stacking energy: -151.725 Base-Backbone interact. energy: -1.025 local terms energy: -138.886162 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -40.446 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -526.791292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847795 (E_RNA) where: Base-Base interactions energy: -398.058 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.693 local terms energy: -137.221416 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -526.253745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.253745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.194998 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -148.896 Base-Backbone interact. energy: 2.095 local terms energy: -129.601085 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -37.248 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -495.588062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.588062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.353113 (E_RNA) where: Base-Base interactions energy: -357.900 where: short stacking energy: -132.081 Base-Backbone interact. energy: 0.451 local terms energy: -140.904298 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -37.124 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: 253 Temperature: 1.300000 Total energy: -528.179853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.179853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267901 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -147.259 Base-Backbone interact. energy: -0.068 local terms energy: -128.566551 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -39.274 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: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -495.366429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.366429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.126166 (E_RNA) where: Base-Base interactions energy: -374.137 where: short stacking energy: -134.338 Base-Backbone interact. energy: 1.750 local terms energy: -129.103074 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -618.756802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.756802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.804576 (E_RNA) where: Base-Base interactions energy: -452.624 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.002 local terms energy: -166.178838 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -604.528945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.528945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.735728 (E_RNA) where: Base-Base interactions energy: -447.640 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.001 local terms energy: -157.188043 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.207 (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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -599.979780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.352462 (E_RNA) where: Base-Base interactions energy: -442.735 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.002 local terms energy: -157.615136 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -50.823 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: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -580.806769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.806769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134812 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.019 local terms energy: -151.223469 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -40.185 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -537.349067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.103444 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -142.945 Base-Backbone interact. energy: 2.140 local terms energy: -140.840491 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -545.482865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659324 (E_RNA) where: Base-Base interactions energy: -412.391 where: short stacking energy: -150.641 Base-Backbone interact. energy: 0.134 local terms energy: -134.402317 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -38.431 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: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -532.131198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.677302 (E_RNA) where: Base-Base interactions energy: -390.832 where: short stacking energy: -142.916 Base-Backbone interact. energy: 1.098 local terms energy: -142.943522 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -468.697702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.697702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.423584 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -112.489 Base-Backbone interact. energy: -0.245 local terms energy: -128.253323 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -505.721021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.721021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.502621 (E_RNA) where: Base-Base interactions energy: -380.285 where: short stacking energy: -148.954 Base-Backbone interact. energy: 2.270 local terms energy: -130.488083 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -508.529596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.529596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.926385 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.696 local terms energy: -118.714364 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -608.809836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.809836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615071 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -169.569 Base-Backbone interact. energy: -0.043 local terms energy: -167.845125 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -52.758 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: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -611.358344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.358344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.413744 (E_RNA) where: Base-Base interactions energy: -448.915 where: short stacking energy: -172.557 Base-Backbone interact. energy: -0.003 local terms energy: -162.496065 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -599.786016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.786016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.036821 (E_RNA) where: Base-Base interactions energy: -436.833 where: short stacking energy: -163.352 Base-Backbone interact. energy: -0.045 local terms energy: -163.159357 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -49.211 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -565.512195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.512195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152789 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -152.074 Base-Backbone interact. energy: 1.722 local terms energy: -147.501750 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -41.847 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: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -532.664278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.664278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122357 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -146.559 Base-Backbone interact. energy: 3.446 local terms energy: -136.847094 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -555.812181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.812181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636380 (E_RNA) where: Base-Base interactions energy: -411.152 where: short stacking energy: -146.678 Base-Backbone interact. energy: 0.712 local terms energy: -146.196905 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -40.278 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -520.010350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.324524 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -136.498 Base-Backbone interact. energy: 0.448 local terms energy: -133.870941 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.486 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -515.649633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.588345 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -143.112 Base-Backbone interact. energy: 1.112 local terms energy: -133.643402 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -39.354 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: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -475.345577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.345577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.236592 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -131.853 Base-Backbone interact. energy: 3.713 local terms energy: -121.067380 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -32.574 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -531.518587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.518587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662572 (E_RNA) where: Base-Base interactions energy: -400.889 where: short stacking energy: -150.789 Base-Backbone interact. energy: 3.350 local terms energy: -135.123483 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -614.583889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.583889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688799 (E_RNA) where: Base-Base interactions energy: -450.481 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.123 local terms energy: -164.085039 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -52.828 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -608.513440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.513440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839910 (E_RNA) where: Base-Base interactions energy: -441.401 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.011 local terms energy: -167.427884 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -599.329282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.329282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.472748 (E_RNA) where: Base-Base interactions energy: -443.997 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.004 local terms energy: -155.510262 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -568.100184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.100184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.630812 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -152.186 Base-Backbone interact. energy: -1.177 local terms energy: -144.578390 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -42.604 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: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -552.190619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.190619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.560966 (E_RNA) where: Base-Base interactions energy: -424.624 where: short stacking energy: -159.169 Base-Backbone interact. energy: 2.991 local terms energy: -130.927622 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -39.934 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: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -534.656538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.656538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.288921 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -144.414 Base-Backbone interact. energy: 2.840 local terms energy: -134.621048 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -508.792655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.792655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.617714 (E_RNA) where: Base-Base interactions energy: -375.641 where: short stacking energy: -139.298 Base-Backbone interact. energy: -1.388 local terms energy: -134.589422 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -525.756409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.756409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371259 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -149.147 Base-Backbone interact. energy: 2.437 local terms energy: -137.046843 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -38.969 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -526.942790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.942790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.670575 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -152.731 Base-Backbone interact. energy: 1.850 local terms energy: -126.872330 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -39.699 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -472.197942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.197942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.267882 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -120.882 Base-Backbone interact. energy: -0.102 local terms energy: -120.850770 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -33.525 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -609.962328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.962328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417906 (E_RNA) where: Base-Base interactions energy: -443.902 where: short stacking energy: -172.288 Base-Backbone interact. energy: -0.002 local terms energy: -166.513498 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.454 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: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -605.038604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.038604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.560338 (E_RNA) where: Base-Base interactions energy: -443.191 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.006 local terms energy: -162.363214 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.668507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.852387 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.040 local terms energy: -155.945219 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -566.415245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.625100 (E_RNA) where: Base-Base interactions energy: -432.087 where: short stacking energy: -156.441 Base-Backbone interact. energy: 0.869 local terms energy: -135.406817 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -42.828 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: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -559.605142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.819497 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.513 local terms energy: -136.151372 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -38.684 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: 7 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -537.799426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.799426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.546046 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -143.623 Base-Backbone interact. energy: 0.492 local terms energy: -142.282637 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -514.436099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.436099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.979025 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -144.910 Base-Backbone interact. energy: 0.733 local terms energy: -126.872879 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -541.904639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.904639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.861249 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -147.996 Base-Backbone interact. energy: 3.710 local terms energy: -136.364086 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -40.044 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -498.293832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.293832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.671838 (E_RNA) where: Base-Base interactions energy: -377.180 where: short stacking energy: -144.484 Base-Backbone interact. energy: 0.852 local terms energy: -123.344017 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -36.727 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -472.513924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.513924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.633068 (E_RNA) where: Base-Base interactions energy: -349.584 where: short stacking energy: -127.051 Base-Backbone interact. energy: 2.372 local terms energy: -128.421136 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -617.671335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.671335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.787325 (E_RNA) where: Base-Base interactions energy: -450.444 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.044 local terms energy: -167.299355 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -52.479 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -606.284506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.284506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.646738 (E_RNA) where: Base-Base interactions energy: -441.388 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.045 local terms energy: -165.213726 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.946 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: 3, replica: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -603.351844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.351844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.590141 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.373 local terms energy: -159.735507 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -50.071 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: 4, replica: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -566.161933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.502010 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -151.504 Base-Backbone interact. energy: 3.140 local terms energy: -149.219446 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -531.126150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.126150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.842361 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -139.679 Base-Backbone interact. energy: 0.798 local terms energy: -141.934382 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -39.252 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: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -548.183736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.183736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303852 (E_RNA) where: Base-Base interactions energy: -424.691 where: short stacking energy: -152.971 Base-Backbone interact. energy: 1.354 local terms energy: -124.967586 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -536.196084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.025903 (E_RNA) where: Base-Base interactions energy: -410.945 where: short stacking energy: -160.761 Base-Backbone interact. energy: 0.634 local terms energy: -126.714922 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -507.262849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666013 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -139.183 Base-Backbone interact. energy: 0.925 local terms energy: -117.699338 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -489.307431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.307431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.877010 (E_RNA) where: Base-Base interactions energy: -373.485 where: short stacking energy: -139.584 Base-Backbone interact. energy: 0.406 local terms energy: -118.797789 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -492.210361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682533 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -130.942 Base-Backbone interact. energy: -0.178 local terms energy: -128.942457 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -615.266827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.266827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.091616 (E_RNA) where: Base-Base interactions energy: -445.944 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.239 local terms energy: -169.908760 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -52.951 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: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -597.541722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.541722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.673458 (E_RNA) where: Base-Base interactions energy: -446.844 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.052 local terms energy: -150.777518 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -49.567 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: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -595.864984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041176 (E_RNA) where: Base-Base interactions energy: -431.659 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.211 local terms energy: -164.170848 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -567.692921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.018602 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.386 local terms energy: -154.142931 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -528.622816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.622816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.157659 (E_RNA) where: Base-Base interactions energy: -399.600 where: short stacking energy: -146.732 Base-Backbone interact. energy: 0.464 local terms energy: -137.021433 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -37.304 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -559.975062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.975062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238787 (E_RNA) where: Base-Base interactions energy: -423.429 where: short stacking energy: -155.489 Base-Backbone interact. energy: 0.064 local terms energy: -136.874381 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -37.201 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: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -543.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257644 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -151.150 Base-Backbone interact. energy: 5.042 local terms energy: -143.474750 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -40.432 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: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -504.329088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.329088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126359 (E_RNA) where: Base-Base interactions energy: -380.818 where: short stacking energy: -143.821 Base-Backbone interact. energy: 0.503 local terms energy: -124.811817 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -38.521 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -507.000437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.000437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437019 (E_RNA) where: Base-Base interactions energy: -377.036 where: short stacking energy: -138.378 Base-Backbone interact. energy: 1.816 local terms energy: -132.216880 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -495.247470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.247470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.949180 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -143.362 Base-Backbone interact. energy: 0.235 local terms energy: -118.578621 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -36.606 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: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -604.236697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.236697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.477292 (E_RNA) where: Base-Base interactions energy: -443.278 where: short stacking energy: -173.243 Base-Backbone interact. energy: -0.001 local terms energy: -161.198862 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -613.448535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.448535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.652288 (E_RNA) where: Base-Base interactions energy: -446.487 where: short stacking energy: -171.816 Base-Backbone interact. energy: -0.000 local terms energy: -167.164833 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -52.818 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: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -586.039429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.039429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.190203 (E_RNA) where: Base-Base interactions energy: -433.521 where: short stacking energy: -162.436 Base-Backbone interact. energy: 5.097 local terms energy: -159.178168 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -28.520 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -594.789984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.789984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.136082 (E_RNA) where: Base-Base interactions energy: -432.458 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.242 local terms energy: -162.435849 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -552.659921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.659921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.545880 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -149.056 Base-Backbone interact. energy: 1.072 local terms energy: -149.366550 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -39.203 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -528.654621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.932255 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.601 local terms energy: -132.728943 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -42.521 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: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -548.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.012458 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -150.149 Base-Backbone interact. energy: 2.435 local terms energy: -141.294119 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -39.908 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -512.557391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.557391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.055873 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.426 local terms energy: -131.421545 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -38.090 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -499.238401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.947429 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -131.150 Base-Backbone interact. energy: 1.267 local terms energy: -135.287658 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -490.365900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.365900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.524296 (E_RNA) where: Base-Base interactions energy: -362.302 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.131 local terms energy: -132.090630 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -616.019269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.019269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.484746 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -171.730 Base-Backbone interact. energy: -0.241 local terms energy: -167.460410 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -34.267 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.278 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -600.080258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.080258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.300347 (E_RNA) where: Base-Base interactions energy: -430.037 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.002 local terms energy: -170.260517 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -50.976 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: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -568.136440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.136440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.173817 (E_RNA) where: Base-Base interactions energy: -419.539 where: short stacking energy: -152.451 Base-Backbone interact. energy: -1.725 local terms energy: -147.910386 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -41.258 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: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -591.645518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.645518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.402978 (E_RNA) where: Base-Base interactions energy: -438.190 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.000 local terms energy: -154.212133 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -51.402 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -546.508074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.798972 (E_RNA) where: Base-Base interactions energy: -409.586 where: short stacking energy: -148.293 Base-Backbone interact. energy: 1.743 local terms energy: -138.955811 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -560.265646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.265646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.756426 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -157.656 Base-Backbone interact. energy: 0.975 local terms energy: -137.084206 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -40.688 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: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -507.014547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.014547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.531790 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -140.200 Base-Backbone interact. energy: -0.191 local terms energy: -132.661724 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -14.101 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 6.517 (S_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: -513.230542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.230542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.887146 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -136.374 Base-Backbone interact. energy: 1.326 local terms energy: -142.341119 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -501.991678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.991678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.220790 (E_RNA) where: Base-Base interactions energy: -377.889 where: short stacking energy: -142.954 Base-Backbone interact. energy: -1.467 local terms energy: -124.037353 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -483.899328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.899328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.251484 (E_RNA) where: Base-Base interactions energy: -352.226 where: short stacking energy: -134.403 Base-Backbone interact. energy: 0.180 local terms energy: -135.204763 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -614.828569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.828569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.990606 (E_RNA) where: Base-Base interactions energy: -447.025 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.044 local terms energy: -167.921501 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -50.592 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -599.848552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.848552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.239421 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.225 local terms energy: -164.928049 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -51.647 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -610.644413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.644413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968755 (E_RNA) where: Base-Base interactions energy: -447.249 where: short stacking energy: -172.166 Base-Backbone interact. energy: -0.002 local terms energy: -163.718188 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -562.945852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.659611 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -152.577 Base-Backbone interact. energy: 0.728 local terms energy: -152.105645 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -568.413047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.413047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.652746 (E_RNA) where: Base-Base interactions energy: -430.538 where: short stacking energy: -155.985 Base-Backbone interact. energy: 0.250 local terms energy: -138.364948 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -40.540 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -561.129439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.129439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.655438 (E_RNA) where: Base-Base interactions energy: -418.938 where: short stacking energy: -154.371 Base-Backbone interact. energy: -0.186 local terms energy: -142.530924 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.032 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -508.460320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.460320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971402 (E_RNA) where: Base-Base interactions energy: -365.444 where: short stacking energy: -142.893 Base-Backbone interact. energy: 0.643 local terms energy: -151.170209 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 7.511 (S_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: 262 Temperature: 1.250000 Total energy: -511.589590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.589590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220017 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -132.519 Base-Backbone interact. energy: 0.957 local terms energy: -133.527855 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -501.036967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.036967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.605501 (E_RNA) where: Base-Base interactions energy: -376.325 where: short stacking energy: -134.161 Base-Backbone interact. energy: 0.609 local terms energy: -126.889069 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -39.072 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: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -500.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.318619 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -138.454 Base-Backbone interact. energy: 2.664 local terms energy: -121.401234 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -36.238 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.213787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.213787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.793443 (E_RNA) where: Base-Base interactions energy: -446.973 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.026 local terms energy: -155.502225 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -612.855447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.855447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.977295 (E_RNA) where: Base-Base interactions energy: -446.441 where: short stacking energy: -172.028 Base-Backbone interact. energy: -0.292 local terms energy: -166.244111 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -48.966 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -598.921021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.921021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523435 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.150 local terms energy: -166.277464 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -50.345 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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -566.662600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.662600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339877 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -159.481 Base-Backbone interact. energy: 3.375 local terms energy: -143.097249 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -40.673 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: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -557.272143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735890 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -157.335 Base-Backbone interact. energy: 2.475 local terms energy: -128.588840 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -535.601723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.601723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661565 (E_RNA) where: Base-Base interactions energy: -392.921 where: short stacking energy: -145.955 Base-Backbone interact. energy: 1.767 local terms energy: -147.507197 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -41.492 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -509.797598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.797598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.562385 (E_RNA) where: Base-Base interactions energy: -369.104 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.008 local terms energy: -141.449903 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -36.203 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: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -519.466523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.466523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.647888 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -138.389 Base-Backbone interact. energy: 1.813 local terms energy: -144.290257 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -40.034 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -488.558813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.558813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745012 (E_RNA) where: Base-Base interactions energy: -367.399 where: short stacking energy: -131.764 Base-Backbone interact. energy: 1.322 local terms energy: -132.752739 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -502.044872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.044872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.327617 (E_RNA) where: Base-Base interactions energy: -386.523 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.188 local terms energy: -116.616300 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -34.791 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -614.808904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.808904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.141878 (E_RNA) where: Base-Base interactions energy: -441.820 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.230 local terms energy: -173.092282 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -33.734 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -597.728079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.112892 (E_RNA) where: Base-Base interactions energy: -433.381 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.057 local terms energy: -164.674436 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -52.440 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: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -594.684712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.684712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013939 (E_RNA) where: Base-Base interactions energy: -439.650 where: short stacking energy: -166.299 Base-Backbone interact. energy: -0.372 local terms energy: -154.992416 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -51.049 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: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -564.819444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.819444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.849765 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -154.080 Base-Backbone interact. energy: 0.137 local terms energy: -141.729905 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -41.163 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: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -551.640838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.640838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894531 (E_RNA) where: Base-Base interactions energy: -420.276 where: short stacking energy: -151.832 Base-Backbone interact. energy: 0.584 local terms energy: -132.201832 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -39.576 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: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -538.255508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.030445 (E_RNA) where: Base-Base interactions energy: -403.118 where: short stacking energy: -147.027 Base-Backbone interact. energy: 0.044 local terms energy: -135.956469 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -515.242041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.242041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.922657 (E_RNA) where: Base-Base interactions energy: -377.819 where: short stacking energy: -133.917 Base-Backbone interact. energy: -0.507 local terms energy: -138.596764 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -524.601108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.601108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.355929 (E_RNA) where: Base-Base interactions energy: -383.521 where: short stacking energy: -142.932 Base-Backbone interact. energy: -0.388 local terms energy: -142.446730 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 1.755 (S_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: 264 Temperature: 1.300000 Total energy: -512.137429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.137429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.441360 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -141.292 Base-Backbone interact. energy: -0.724 local terms energy: -128.337612 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -34.584 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: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -479.799651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.650069 (E_RNA) where: Base-Base interactions energy: -361.141 where: short stacking energy: -130.413 Base-Backbone interact. energy: 2.968 local terms energy: -125.920831 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.433 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -609.311055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.311055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.540731 (E_RNA) where: Base-Base interactions energy: -442.649 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.045 local terms energy: -166.846173 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -597.227779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.227779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.505277 (E_RNA) where: Base-Base interactions energy: -429.529 where: short stacking energy: -159.814 Base-Backbone interact. energy: -0.227 local terms energy: -167.748328 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.437 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.112556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.182247 (E_RNA) where: Base-Base interactions energy: -444.424 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.003 local terms energy: -153.755389 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -564.269671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.269671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876052 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.825 local terms energy: -144.410808 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -39.771 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: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -557.518346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.518346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.236810 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -152.494 Base-Backbone interact. energy: 0.548 local terms energy: -148.629900 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -539.574404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923496 (E_RNA) where: Base-Base interactions energy: -404.014 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.647 local terms energy: -136.262163 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -509.553298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666685 (E_RNA) where: Base-Base interactions energy: -372.545 where: short stacking energy: -134.601 Base-Backbone interact. energy: 0.435 local terms energy: -138.556938 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -39.511 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -534.069330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.818382 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -146.683 Base-Backbone interact. energy: 3.726 local terms energy: -127.845838 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.749 (S_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: 265 Temperature: 1.300000 Total energy: -499.606862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.606862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.668422 (E_RNA) where: Base-Base interactions energy: -362.639 where: short stacking energy: -129.896 Base-Backbone interact. energy: -0.240 local terms energy: -139.789705 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 3.062 (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: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -476.820891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.820891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.750846 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -124.311 Base-Backbone interact. energy: 1.783 local terms energy: -137.565371 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -608.679701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.679701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.808516 (E_RNA) where: Base-Base interactions energy: -450.894 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.069 local terms energy: -157.845049 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.095 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: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -607.785128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.785128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863424 (E_RNA) where: Base-Base interactions energy: -444.217 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.001 local terms energy: -163.645776 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -595.175856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.175856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.519412 (E_RNA) where: Base-Base interactions energy: -434.178 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.122 local terms energy: -161.218964 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -51.049 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: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -572.124741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.124741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.672379 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -156.138 Base-Backbone interact. energy: 1.194 local terms energy: -145.554771 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -544.060257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150336 (E_RNA) where: Base-Base interactions energy: -403.290 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.053 local terms energy: -141.807123 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -556.596625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.596625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.733946 (E_RNA) where: Base-Base interactions energy: -423.529 where: short stacking energy: -161.763 Base-Backbone interact. energy: 0.135 local terms energy: -134.340064 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -550.670539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.670539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310257 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -143.966 Base-Backbone interact. energy: 0.866 local terms energy: -144.216171 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -502.079049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.079049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.918624 (E_RNA) where: Base-Base interactions energy: -371.928 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.632 local terms energy: -132.357927 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -497.761348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.761348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.215334 (E_RNA) where: Base-Base interactions energy: -378.587 where: short stacking energy: -134.574 Base-Backbone interact. energy: 1.433 local terms energy: -122.061889 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -37.867 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -489.721941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.721941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254994 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -130.688 Base-Backbone interact. energy: 1.121 local terms energy: -122.444793 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -34.538 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: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -600.180935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.180935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.306151 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -165.784 Base-Backbone interact. energy: -0.022 local terms energy: -162.524824 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -36.172 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -611.907176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.907176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.069300 (E_RNA) where: Base-Base interactions energy: -445.562 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.156 local terms energy: -166.351908 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -603.259277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.259277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.725705 (E_RNA) where: Base-Base interactions energy: -441.883 where: short stacking energy: -172.240 Base-Backbone interact. energy: -0.021 local terms energy: -161.821028 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -572.358246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.358246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.862842 (E_RNA) where: Base-Base interactions energy: -426.052 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.492 local terms energy: -146.318259 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -44.098 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: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -549.978994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.978994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.526234 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.118 local terms energy: -133.674340 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -42.119 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -553.400248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.952464 (E_RNA) where: Base-Base interactions energy: -420.544 where: short stacking energy: -158.255 Base-Backbone interact. energy: 3.334 local terms energy: -136.742291 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -542.596150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.909629 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.294 local terms energy: -130.942190 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -510.233592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.233592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.442065 (E_RNA) where: Base-Base interactions energy: -377.808 where: short stacking energy: -142.633 Base-Backbone interact. energy: 0.431 local terms energy: -135.064917 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -500.728019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.728019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.107073 (E_RNA) where: Base-Base interactions energy: -371.754 where: short stacking energy: -136.265 Base-Backbone interact. energy: 3.092 local terms energy: -140.444777 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 8.379 (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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -509.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.644586 (E_RNA) where: Base-Base interactions energy: -375.194 where: short stacking energy: -136.770 Base-Backbone interact. energy: -0.101 local terms energy: -136.650549 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.802200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.802200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.291612 (E_RNA) where: Base-Base interactions energy: -443.296 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.014 local terms energy: -162.982212 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -49.561 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: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -611.013698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.013698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.721832 (E_RNA) where: Base-Base interactions energy: -444.294 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.006 local terms energy: -167.421216 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.981 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -603.803331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.803331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.995500 (E_RNA) where: Base-Base interactions energy: -439.754 where: short stacking energy: -169.083 Base-Backbone interact. energy: -0.001 local terms energy: -164.240360 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -51.184 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -567.540577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.540577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.644875 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -151.512 Base-Backbone interact. energy: 0.006 local terms energy: -153.176781 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -555.056057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.056057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.265704 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -155.638 Base-Backbone interact. energy: -1.069 local terms energy: -138.067836 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -546.750181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.172673 (E_RNA) where: Base-Base interactions energy: -409.352 where: short stacking energy: -150.624 Base-Backbone interact. energy: 1.246 local terms energy: -139.066566 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -39.989 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: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -543.792355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.792355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322616 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.416 local terms energy: -135.343444 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -41.569 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -501.286401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.286401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.543874 (E_RNA) where: Base-Base interactions energy: -378.208 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.257 local terms energy: -127.079304 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -504.262103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.262103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.131750 (E_RNA) where: Base-Base interactions energy: -380.123 where: short stacking energy: -135.034 Base-Backbone interact. energy: -0.481 local terms energy: -125.695415 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 1.870 (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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -502.768769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.768769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.076892 (E_RNA) where: Base-Base interactions energy: -382.088 where: short stacking energy: -138.742 Base-Backbone interact. energy: 0.483 local terms energy: -122.471500 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -607.505247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.505247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.840501 (E_RNA) where: Base-Base interactions energy: -448.529 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.023 local terms energy: -159.289217 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -51.599 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -608.132098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.132098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627379 (E_RNA) where: Base-Base interactions energy: -456.259 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.041 local terms energy: -152.327064 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.340 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: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -607.055008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.055008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.313292 (E_RNA) where: Base-Base interactions energy: -441.962 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.002 local terms energy: -165.349407 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -48.977 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -572.277117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.277117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188471 (E_RNA) where: Base-Base interactions energy: -433.699 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.558 local terms energy: -138.931250 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -555.732061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.415333 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -145.892 Base-Backbone interact. energy: 2.780 local terms energy: -151.537675 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -35.005 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.519 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -555.573653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.573653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.396678 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.975 local terms energy: -144.366404 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -42.504 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: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -528.554568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.554568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.125668 (E_RNA) where: Base-Base interactions energy: -395.279 where: short stacking energy: -144.721 Base-Backbone interact. energy: 1.712 local terms energy: -135.558102 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -37.799 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -508.364063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.364063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.588363 (E_RNA) where: Base-Base interactions energy: -367.785 where: short stacking energy: -132.735 Base-Backbone interact. energy: -1.569 local terms energy: -142.641415 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -503.676506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.676506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.804379 (E_RNA) where: Base-Base interactions energy: -386.500 where: short stacking energy: -139.995 Base-Backbone interact. energy: 2.256 local terms energy: -120.560746 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -483.825736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.463331 (E_RNA) where: Base-Base interactions energy: -359.522 where: short stacking energy: -136.912 Base-Backbone interact. energy: 2.287 local terms energy: -134.228169 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 7.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -608.528810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.711051 (E_RNA) where: Base-Base interactions energy: -445.913 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.003 local terms energy: -162.794791 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -47.569 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -606.945923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.945923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693375 (E_RNA) where: Base-Base interactions energy: -443.536 where: short stacking energy: -170.304 Base-Backbone interact. energy: -0.304 local terms energy: -163.852850 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -49.500 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: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -574.001989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.001989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.411606 (E_RNA) where: Base-Base interactions energy: -415.855 where: short stacking energy: -151.903 Base-Backbone interact. energy: 0.434 local terms energy: -158.990543 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -599.933115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.933115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.159553 (E_RNA) where: Base-Base interactions energy: -447.497 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.614 local terms energy: -152.048998 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.996 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: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -568.946008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.464939 (E_RNA) where: Base-Base interactions energy: -426.483 where: short stacking energy: -164.383 Base-Backbone interact. energy: 0.926 local terms energy: -143.907693 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -555.483559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.483559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.054678 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -154.109 Base-Backbone interact. energy: 0.696 local terms energy: -146.339368 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -538.298325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584947 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.123 local terms energy: -131.033186 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -512.876706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.876706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.298439 (E_RNA) where: Base-Base interactions energy: -386.595 where: short stacking energy: -139.903 Base-Backbone interact. energy: -1.146 local terms energy: -128.557357 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 3.422 (S_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: 270 Temperature: 1.300000 Total energy: -508.849795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.849795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061529 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -141.562 Base-Backbone interact. energy: 0.001 local terms energy: -128.654059 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -33.796 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: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -498.666602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.629494 (E_RNA) where: Base-Base interactions energy: -370.075 where: short stacking energy: -135.505 Base-Backbone interact. energy: 0.707 local terms energy: -131.261783 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -610.373657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.373657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.494019 (E_RNA) where: Base-Base interactions energy: -437.851 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.154 local terms energy: -172.489185 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -49.382 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -603.053893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.410685 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -169.836 Base-Backbone interact. energy: -0.003 local terms energy: -163.404683 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -574.878928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486482 (E_RNA) where: Base-Base interactions energy: -430.665 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.182 local terms energy: -144.639420 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -598.740064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.740064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118559 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.587 local terms energy: -159.746623 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -563.022249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.022249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.405250 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -151.031 Base-Backbone interact. energy: -0.256 local terms energy: -147.869540 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -40.530 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -555.270608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.270608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.234502 (E_RNA) where: Base-Base interactions energy: -422.528 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.160 local terms energy: -133.546571 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -38.363 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -530.685618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.685618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.331310 (E_RNA) where: Base-Base interactions energy: -401.336 where: short stacking energy: -146.010 Base-Backbone interact. energy: 2.412 local terms energy: -132.407425 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.592 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -511.932813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.932813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.263314 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.302 local terms energy: -136.586104 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 1.331 (S_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: 271 Temperature: 1.300000 Total energy: -502.725113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.725113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523401 (E_RNA) where: Base-Base interactions energy: -381.148 where: short stacking energy: -141.514 Base-Backbone interact. energy: 0.312 local terms energy: -123.687562 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -504.306170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.306170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.973799 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -134.815 Base-Backbone interact. energy: -0.034 local terms energy: -129.697497 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 2.668 (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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -618.036184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.036184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.084113 (E_RNA) where: Base-Base interactions energy: -454.088 where: short stacking energy: -177.441 Base-Backbone interact. energy: -0.001 local terms energy: -163.995262 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -594.722029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.722029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.205796 (E_RNA) where: Base-Base interactions energy: -434.808 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.593 local terms energy: -159.805068 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -596.090859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.090859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.480151 (E_RNA) where: Base-Base interactions energy: -441.675 where: short stacking energy: -169.081 Base-Backbone interact. energy: -0.002 local terms energy: -154.803583 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -563.402082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.402082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054194 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.309 local terms energy: -142.211620 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -40.110 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: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -561.241196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.241196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.046093 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.322 local terms energy: -146.390026 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -42.219 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -547.364033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.985857 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -148.434 Base-Backbone interact. energy: 1.758 local terms energy: -148.005166 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -524.746103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.746103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.361190 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -151.418 Base-Backbone interact. energy: 1.027 local terms energy: -119.081065 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.615 (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: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -513.498415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.660212 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -134.948 Base-Backbone interact. energy: -0.689 local terms energy: -132.220343 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -504.931300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.931300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.624875 (E_RNA) where: Base-Base interactions energy: -382.780 where: short stacking energy: -133.318 Base-Backbone interact. energy: -0.162 local terms energy: -124.683656 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -38.401 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: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -500.002513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.002513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.914461 (E_RNA) where: Base-Base interactions energy: -372.195 where: short stacking energy: -132.389 Base-Backbone interact. energy: 1.209 local terms energy: -132.928787 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.255 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: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -608.962125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152089 (E_RNA) where: Base-Base interactions energy: -438.924 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.000 local terms energy: -170.227942 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -598.188400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.188400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.387146 (E_RNA) where: Base-Base interactions energy: -448.921 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.334 local terms energy: -149.131929 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -590.849474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.849474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.036423 (E_RNA) where: Base-Base interactions energy: -436.365 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.001 local terms energy: -154.669946 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -575.248764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594644 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -160.046 Base-Backbone interact. energy: -0.250 local terms energy: -154.960470 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -562.656783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073155 (E_RNA) where: Base-Base interactions energy: -422.249 where: short stacking energy: -153.646 Base-Backbone interact. energy: 1.877 local terms energy: -142.700758 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -40.844 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -548.554949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.554949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.880574 (E_RNA) where: Base-Base interactions energy: -412.698 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.443 local terms energy: -136.739120 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -40.127 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: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -547.678980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.997178 (E_RNA) where: Base-Base interactions energy: -408.871 where: short stacking energy: -151.534 Base-Backbone interact. energy: 1.425 local terms energy: -142.550788 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -519.159692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.159692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.356561 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -135.387 Base-Backbone interact. energy: 1.980 local terms energy: -134.621657 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.819 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: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -513.323870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.323870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.013097 (E_RNA) where: Base-Base interactions energy: -381.421 where: short stacking energy: -138.561 Base-Backbone interact. energy: -1.241 local terms energy: -134.351324 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -499.684614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.684614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.715998 (E_RNA) where: Base-Base interactions energy: -371.228 where: short stacking energy: -133.190 Base-Backbone interact. energy: 0.492 local terms energy: -129.980090 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -617.057765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.057765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.215541 (E_RNA) where: Base-Base interactions energy: -454.550 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.001 local terms energy: -162.664779 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -50.810 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.092541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.253266 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -162.631 Base-Backbone interact. energy: 0.070 local terms energy: -162.844819 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -602.113803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.282755 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.127 local terms energy: -158.932416 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -580.840876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.840876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.291961 (E_RNA) where: Base-Base interactions energy: -429.394 where: short stacking energy: -160.993 Base-Backbone interact. energy: 0.340 local terms energy: -152.237710 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -39.458 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: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -567.148597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.148597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.466849 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -153.666 Base-Backbone interact. energy: -2.247 local terms energy: -147.266579 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -553.443037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.443037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.894185 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -158.184 Base-Backbone interact. energy: 0.663 local terms energy: -129.530201 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -37.231 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: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -519.506413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.506413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.113214 (E_RNA) where: Base-Base interactions energy: -389.498 where: short stacking energy: -136.352 Base-Backbone interact. energy: 0.439 local terms energy: -131.054283 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -36.564 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: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -530.164026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.073391 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -146.753 Base-Backbone interact. energy: 0.816 local terms energy: -145.808359 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -506.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.130665 (E_RNA) where: Base-Base interactions energy: -377.191 where: short stacking energy: -136.829 Base-Backbone interact. energy: 2.854 local terms energy: -133.794227 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -37.414 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -512.482107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.482107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.177041 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -146.408 Base-Backbone interact. energy: 0.607 local terms energy: -118.688607 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -615.415150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.415150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.763923 (E_RNA) where: Base-Base interactions energy: -444.348 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.631 local terms energy: -170.785134 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.432 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: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.238618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.238618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.741513 (E_RNA) where: Base-Base interactions energy: -437.834 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.003 local terms energy: -165.904731 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -52.055 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -589.501487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.501487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.826555 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.001 local terms energy: -149.112590 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -50.195 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: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -573.215341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.215341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178999 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -159.590 Base-Backbone interact. energy: 0.065 local terms energy: -157.913607 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -42.770 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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -571.114334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.114334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782185 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -152.209 Base-Backbone interact. energy: -1.559 local terms energy: -143.606322 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -509.848571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.848571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.882486 (E_RNA) where: Base-Base interactions energy: -378.056 where: short stacking energy: -138.089 Base-Backbone interact. energy: -0.576 local terms energy: -135.250948 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.500 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -536.141792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.141792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012858 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -142.182 Base-Backbone interact. energy: -0.592 local terms energy: -140.913396 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.871 (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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -524.244049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.244049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.679104 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -145.958 Base-Backbone interact. energy: 0.601 local terms energy: -136.165744 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 1.435 (S_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: -505.564346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.564346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.660106 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -138.246 Base-Backbone interact. energy: -0.356 local terms energy: -126.854966 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 4.096 (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: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -507.889259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.889259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.195003 (E_RNA) where: Base-Base interactions energy: -375.229 where: short stacking energy: -141.197 Base-Backbone interact. energy: -0.246 local terms energy: -134.719653 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -37.843 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: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -607.432056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.432056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.923661 (E_RNA) where: Base-Base interactions energy: -442.338 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.001 local terms energy: -165.585061 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -51.410 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: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -604.655623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.655623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.836387 (E_RNA) where: Base-Base interactions energy: -444.530 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.239 local terms energy: -160.067082 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -50.559 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -601.402946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.402946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.510238 (E_RNA) where: Base-Base interactions energy: -444.891 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.003 local terms energy: -156.616388 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -572.730481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.730481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.118397 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -154.472 Base-Backbone interact. energy: -0.594 local terms energy: -146.253970 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -41.316 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: 5, replica: 6 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -553.917359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.917359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856115 (E_RNA) where: Base-Base interactions energy: -414.278 where: short stacking energy: -154.364 Base-Backbone interact. energy: 1.108 local terms energy: -141.686230 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -522.853547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250231 (E_RNA) where: Base-Base interactions energy: -394.711 where: short stacking energy: -141.739 Base-Backbone interact. energy: 0.075 local terms energy: -130.614002 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -38.786 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: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -530.280603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.280603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.791027 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -141.580 Base-Backbone interact. energy: -0.407 local terms energy: -132.639400 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -37.514 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: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -540.414421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.414421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.717879 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -147.361 Base-Backbone interact. energy: 1.543 local terms energy: -138.207169 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -39.493 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: 9, replica: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -508.851953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.851953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904962 (E_RNA) where: Base-Base interactions energy: -371.213 where: short stacking energy: -129.587 Base-Backbone interact. energy: -0.533 local terms energy: -139.159297 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -511.561062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.561062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.304919 (E_RNA) where: Base-Base interactions energy: -393.506 where: short stacking energy: -142.326 Base-Backbone interact. energy: 2.121 local terms energy: -120.919307 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -37.785 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: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -609.489942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.813153 (E_RNA) where: Base-Base interactions energy: -444.178 where: short stacking energy: -174.269 Base-Backbone interact. energy: -0.001 local terms energy: -165.634901 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -48.799 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: 277 Temperature: 0.950000 Total energy: -602.267967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.573844 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.006 local terms energy: -167.108803 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -598.552308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.644435 (E_RNA) where: Base-Base interactions energy: -434.042 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.290 local terms energy: -164.312214 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -557.864632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.483217 (E_RNA) where: Base-Base interactions energy: -407.147 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.237 local terms energy: -151.098656 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -568.283906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.283906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942781 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -157.032 Base-Backbone interact. energy: -0.867 local terms energy: -144.822952 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -34.125 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -532.886877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.886877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.664960 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -141.778 Base-Backbone interact. energy: -1.195 local terms energy: -138.234093 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 2.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -517.369541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.369541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.546301 (E_RNA) where: Base-Base interactions energy: -392.626 where: short stacking energy: -136.167 Base-Backbone interact. energy: 0.749 local terms energy: -127.669679 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -545.058404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.058404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.557896 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.350 local terms energy: -131.956878 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -40.107 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: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -509.256947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.256947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.593224 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.004 local terms energy: -125.016408 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 2.336 (S_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: 277 Temperature: 1.350000 Total energy: -508.019230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984533 (E_RNA) where: Base-Base interactions energy: -394.964 where: short stacking energy: -144.360 Base-Backbone interact. energy: 0.796 local terms energy: -114.816786 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -36.573 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.120324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.120324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.364708 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.130 local terms energy: -170.913903 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -51.897 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -610.601551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.601551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.904651 (E_RNA) where: Base-Base interactions energy: -446.207 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.001 local terms energy: -164.697555 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -51.942 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: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -603.260843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.260843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.708191 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.281 local terms energy: -161.092482 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -552.319297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.319297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284727 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -149.299 Base-Backbone interact. energy: -0.085 local terms energy: -134.871484 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -534.856821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.811444 (E_RNA) where: Base-Base interactions energy: -400.435 where: short stacking energy: -141.474 Base-Backbone interact. energy: -0.838 local terms energy: -137.724917 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -39.149 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -548.108433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827605 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -157.690 Base-Backbone interact. energy: -0.964 local terms energy: -134.293772 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -40.997 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: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -555.141863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.141863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.304975 (E_RNA) where: Base-Base interactions energy: -410.089 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.459 local terms energy: -144.756668 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -510.919600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.919600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386471 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -138.835 Base-Backbone interact. energy: -0.599 local terms energy: -138.697999 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 3.467 (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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -501.490852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.379427 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.057 local terms energy: -131.065502 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -492.901507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.901507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.515271 (E_RNA) where: Base-Base interactions energy: -373.851 where: short stacking energy: -134.103 Base-Backbone interact. energy: -0.026 local terms energy: -123.638963 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -42.023 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -612.046383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.046383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.173631 (E_RNA) where: Base-Base interactions energy: -448.587 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.123 local terms energy: -163.464217 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.570 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -609.744974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.744974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.165134 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -173.149 Base-Backbone interact. energy: -0.001 local terms energy: -169.410506 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -594.474390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015349 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.001 local terms energy: -155.961641 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -543.984589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.984589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507715 (E_RNA) where: Base-Base interactions energy: -401.625 where: short stacking energy: -144.087 Base-Backbone interact. energy: 0.103 local terms energy: -144.203202 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -561.672528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692049 (E_RNA) where: Base-Base interactions energy: -416.246 where: short stacking energy: -149.501 Base-Backbone interact. energy: 0.425 local terms energy: -146.870915 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -556.373830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.373830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889899 (E_RNA) where: Base-Base interactions energy: -409.048 where: short stacking energy: -150.917 Base-Backbone interact. energy: -0.385 local terms energy: -147.456176 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -39.877 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -526.606257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.168705 (E_RNA) where: Base-Base interactions energy: -392.145 where: short stacking energy: -138.090 Base-Backbone interact. energy: -1.533 local terms energy: -133.490538 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -519.099933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.099933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.626256 (E_RNA) where: Base-Base interactions energy: -380.804 where: short stacking energy: -136.464 Base-Backbone interact. energy: -0.423 local terms energy: -140.399213 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -38.182 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -502.266546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.266546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.612611 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.461 local terms energy: -115.645955 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -34.435 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: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -496.564897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.564897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.006188 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -139.059 Base-Backbone interact. energy: 0.127 local terms energy: -116.887212 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -619.552458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.552458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.843179 (E_RNA) where: Base-Base interactions energy: -449.843 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.041 local terms energy: -169.958932 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.044 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -609.041261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215309 (E_RNA) where: Base-Base interactions energy: -450.184 where: short stacking energy: -175.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.029882 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -599.558495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.558495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.823056 (E_RNA) where: Base-Base interactions energy: -434.003 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.004 local terms energy: -165.815595 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -51.591 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: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -551.304100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605028 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -150.722 Base-Backbone interact. energy: 3.575 local terms energy: -142.547740 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -561.063509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428305 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -155.876 Base-Backbone interact. energy: 0.039 local terms energy: -139.240322 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -40.522 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: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -563.766831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.766831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.151622 (E_RNA) where: Base-Base interactions energy: -419.265 where: short stacking energy: -161.022 Base-Backbone interact. energy: -0.588 local terms energy: -144.298921 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -41.185 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: 7, replica: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -533.639210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.639210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.993665 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -146.633 Base-Backbone interact. energy: 1.076 local terms energy: -122.029502 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -36.739 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -511.138138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.138138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.800080 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -146.035 Base-Backbone interact. energy: -0.669 local terms energy: -119.910266 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -517.469994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.469994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.642419 (E_RNA) where: Base-Base interactions energy: -393.730 where: short stacking energy: -148.508 Base-Backbone interact. energy: 1.216 local terms energy: -130.329371 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -509.492536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.492536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.625513 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.517 local terms energy: -125.050153 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -39.982 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -611.797797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.797797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.984863 (E_RNA) where: Base-Base interactions energy: -448.122 where: short stacking energy: -169.260 Base-Backbone interact. energy: -0.005 local terms energy: -163.857854 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -50.294 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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -616.104907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.104907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.227227 (E_RNA) where: Base-Base interactions energy: -446.232 where: short stacking energy: -170.190 Base-Backbone interact. energy: -0.003 local terms energy: -169.991840 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -50.706 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: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -601.886716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.886716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873876 (E_RNA) where: Base-Base interactions energy: -437.649 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.505 local terms energy: -164.720299 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.987 (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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -559.453680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.869372 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -143.844 Base-Backbone interact. energy: 1.006 local terms energy: -150.971249 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -38.005 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: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -561.927897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.239052 (E_RNA) where: Base-Base interactions energy: -424.023 where: short stacking energy: -154.480 Base-Backbone interact. energy: 1.172 local terms energy: -139.387831 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -549.415306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.415306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414072 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -151.564 Base-Backbone interact. energy: 3.681 local terms energy: -137.492745 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.999 (S_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: 281 Temperature: 1.200000 Total energy: -544.889921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320292 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -154.536 Base-Backbone interact. energy: -1.166 local terms energy: -127.555435 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -38.371 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -520.205256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.205256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.293083 (E_RNA) where: Base-Base interactions energy: -399.501 where: short stacking energy: -146.456 Base-Backbone interact. energy: 0.721 local terms energy: -122.513485 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -17.732 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -39.478 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -506.985386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.985386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.878546 (E_RNA) where: Base-Base interactions energy: -384.373 where: short stacking energy: -133.201 Base-Backbone interact. energy: 4.066 local terms energy: -128.724640 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -487.665459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.056952 (E_RNA) where: Base-Base interactions energy: -371.874 where: short stacking energy: -131.268 Base-Backbone interact. energy: 1.590 local terms energy: -118.772275 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -617.363123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.363123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.577535 (E_RNA) where: Base-Base interactions energy: -450.789 where: short stacking energy: -178.411 Base-Backbone interact. energy: -0.001 local terms energy: -166.787620 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.833 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -611.713335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.713335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887368 (E_RNA) where: Base-Base interactions energy: -446.894 where: short stacking energy: -170.174 Base-Backbone interact. energy: -0.001 local terms energy: -164.992821 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -53.216 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -604.919936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.919936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.221153 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -171.198 Base-Backbone interact. energy: -0.000 local terms energy: -163.063834 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -50.944 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -544.060414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.060414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.618019 (E_RNA) where: Base-Base interactions energy: -402.670 where: short stacking energy: -146.686 Base-Backbone interact. energy: 0.490 local terms energy: -146.438186 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 4.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -558.903655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.903655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536801 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -151.836 Base-Backbone interact. energy: -0.296 local terms energy: -147.570996 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -39.351 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -556.387769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.830760 (E_RNA) where: Base-Base interactions energy: -423.574 where: short stacking energy: -158.462 Base-Backbone interact. energy: 2.086 local terms energy: -135.342856 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -40.382 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: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -547.873999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298169 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.175 local terms energy: -132.378888 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -42.653 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -540.650662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160847 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -144.732 Base-Backbone interact. energy: 0.974 local terms energy: -135.005993 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -37.736 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: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -508.701621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.701621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.356352 (E_RNA) where: Base-Base interactions energy: -379.770 where: short stacking energy: -140.506 Base-Backbone interact. energy: 1.157 local terms energy: -132.142267 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -491.207376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.207376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682705 (E_RNA) where: Base-Base interactions energy: -364.829 where: short stacking energy: -136.139 Base-Backbone interact. energy: -0.502 local terms energy: -128.352060 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -35.509 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: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -620.469414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.469414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.808775 (E_RNA) where: Base-Base interactions energy: -447.967 where: short stacking energy: -173.429 Base-Backbone interact. energy: -0.000 local terms energy: -172.841075 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -51.942 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -600.523779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.523779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851993 (E_RNA) where: Base-Base interactions energy: -439.035 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -161.815887 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -50.937 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: 283 Temperature: 1.000000 Total energy: -600.064219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.064219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.437095 (E_RNA) where: Base-Base interactions energy: -435.643 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.004 local terms energy: -164.790422 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -50.715 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -559.338833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.338833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.562097 (E_RNA) where: Base-Base interactions energy: -415.402 where: short stacking energy: -145.939 Base-Backbone interact. energy: 3.317 local terms energy: -148.476865 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -541.494136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.855584 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -149.086 Base-Backbone interact. energy: -0.855 local terms energy: -134.614309 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -37.388 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: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -564.527914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.527914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.740832 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -157.744 Base-Backbone interact. energy: 0.405 local terms energy: -134.299594 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -545.761892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510104 (E_RNA) where: Base-Base interactions energy: -406.930 where: short stacking energy: -149.499 Base-Backbone interact. energy: 1.097 local terms energy: -140.677504 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -39.862 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: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -537.818377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.818377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.016025 (E_RNA) where: Base-Base interactions energy: -403.844 where: short stacking energy: -142.328 Base-Backbone interact. energy: 1.762 local terms energy: -136.934230 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -41.830 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -519.458075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.104624 (E_RNA) where: Base-Base interactions energy: -386.548 where: short stacking energy: -138.042 Base-Backbone interact. energy: -0.028 local terms energy: -133.528472 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.541 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -494.925199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.925199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.963140 (E_RNA) where: Base-Base interactions energy: -376.726 where: short stacking energy: -144.532 Base-Backbone interact. energy: 0.215 local terms energy: -123.452045 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 5.038 (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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -614.158813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.158813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.669960 (E_RNA) where: Base-Base interactions energy: -452.640 where: short stacking energy: -173.862 Base-Backbone interact. energy: -0.566 local terms energy: -161.537252 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -602.191005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.191005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.398428 (E_RNA) where: Base-Base interactions energy: -446.446 where: short stacking energy: -173.455 Base-Backbone interact. energy: -0.075 local terms energy: -155.877768 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -47.347 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -591.874484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.874484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980226 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -164.200 Base-Backbone interact. energy: -0.046 local terms energy: -161.266771 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -562.713682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.682938 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -153.493 Base-Backbone interact. energy: 0.593 local terms energy: -150.391189 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -39.952 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -547.665998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.665998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.044719 (E_RNA) where: Base-Base interactions energy: -409.656 where: short stacking energy: -158.130 Base-Backbone interact. energy: -1.597 local terms energy: -136.805605 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -560.414449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.784492 (E_RNA) where: Base-Base interactions energy: -423.658 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.645 local terms energy: -136.481053 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -40.595 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -548.712936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.712936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515854 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -145.705 Base-Backbone interact. energy: 0.553 local terms energy: -139.689371 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -544.989281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.780205 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.694 local terms energy: -141.586289 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -41.605 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -509.737208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.737208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.868519 (E_RNA) where: Base-Base interactions energy: -378.887 where: short stacking energy: -132.488 Base-Backbone interact. energy: -0.732 local terms energy: -132.250084 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -483.789162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.789162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.374888 (E_RNA) where: Base-Base interactions energy: -361.012 where: short stacking energy: -135.791 Base-Backbone interact. energy: -0.743 local terms energy: -126.067278 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -618.130513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.130513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.610523 (E_RNA) where: Base-Base interactions energy: -450.656 where: short stacking energy: -172.159 Base-Backbone interact. energy: -0.043 local terms energy: -167.912267 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -35.661 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -601.692205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.164352 (E_RNA) where: Base-Base interactions energy: -440.617 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.042 local terms energy: -161.504912 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.090 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -603.895467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.895467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258190 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.006 local terms energy: -167.638574 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.765 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -561.629966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.508314 (E_RNA) where: Base-Base interactions energy: -414.020 where: short stacking energy: -155.803 Base-Backbone interact. energy: 4.940 local terms energy: -153.428197 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -41.826 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: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -548.407188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.407188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.919852 (E_RNA) where: Base-Base interactions energy: -407.438 where: short stacking energy: -151.667 Base-Backbone interact. energy: -0.986 local terms energy: -140.496318 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -39.034 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -557.648306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.648306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827335 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.118 local terms energy: -137.358233 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -40.826 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: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -552.624293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.624293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.473040 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -146.327 Base-Backbone interact. energy: -1.035 local terms energy: -141.730952 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -40.879 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -513.533049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.533049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680412 (E_RNA) where: Base-Base interactions energy: -386.702 where: short stacking energy: -129.919 Base-Backbone interact. energy: 3.798 local terms energy: -131.775961 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -519.844232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.683220 (E_RNA) where: Base-Base interactions energy: -388.336 where: short stacking energy: -135.333 Base-Backbone interact. energy: -0.127 local terms energy: -132.220015 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -37.072 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: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -477.893866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.893866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.241005 (E_RNA) where: Base-Base interactions energy: -361.010 where: short stacking energy: -135.008 Base-Backbone interact. energy: -0.311 local terms energy: -120.756317 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -609.787194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.787194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.230704 (E_RNA) where: Base-Base interactions energy: -438.985 where: short stacking energy: -169.499 Base-Backbone interact. energy: -0.002 local terms energy: -171.244007 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -52.750 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -596.564679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.564679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.726386 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -166.015 Base-Backbone interact. energy: -0.001 local terms energy: -160.870810 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -595.276668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.276668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.508503 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.001 local terms energy: -158.161817 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -544.341958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.341958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.598676 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.716 local terms energy: -143.030507 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -566.317466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.317466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.836575 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.456 local terms energy: -145.011807 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -40.882 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: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -535.703729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.703729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.321054 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -156.413 Base-Backbone interact. energy: 11.321 local terms energy: -135.782859 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -541.712315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.712315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.232960 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.837 local terms energy: -138.766399 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -504.290951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.290951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.625223 (E_RNA) where: Base-Base interactions energy: -389.680 where: short stacking energy: -137.926 Base-Backbone interact. energy: 2.888 local terms energy: -118.832927 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 1.334 (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: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -505.586803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.586803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.873469 (E_RNA) where: Base-Base interactions energy: -377.921 where: short stacking energy: -135.876 Base-Backbone interact. energy: -0.280 local terms energy: -128.671917 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -37.808 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: 10, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -514.384702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.384702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.902128 (E_RNA) where: Base-Base interactions energy: -386.228 where: short stacking energy: -142.547 Base-Backbone interact. energy: -1.226 local terms energy: -127.448288 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -39.134 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: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -619.941308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.941308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.495098 (E_RNA) where: Base-Base interactions energy: -453.283 where: short stacking energy: -175.636 Base-Backbone interact. energy: -0.001 local terms energy: -167.210517 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.439 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -611.989936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.318522 (E_RNA) where: Base-Base interactions energy: -449.673 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.003 local terms energy: -162.642874 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -48.706 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: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -596.204680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.204680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.439815 (E_RNA) where: Base-Base interactions energy: -435.490 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.404 local terms energy: -160.545579 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -570.969526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.969526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546826 (E_RNA) where: Base-Base interactions energy: -423.967 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.523 local terms energy: -147.056907 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -535.680404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.680404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.391398 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -149.266 Base-Backbone interact. energy: 0.700 local terms energy: -143.508588 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -561.878376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128162 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -153.238 Base-Backbone interact. energy: 0.618 local terms energy: -147.074765 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -545.888894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.888894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.100252 (E_RNA) where: Base-Base interactions energy: -421.694 where: short stacking energy: -154.771 Base-Backbone interact. energy: 0.358 local terms energy: -124.764475 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -40.112 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: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -501.467773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.467773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.859268 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -141.132 Base-Backbone interact. energy: 0.688 local terms energy: -138.032789 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -510.498923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.498923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.323338 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -143.709 Base-Backbone interact. energy: 2.076 local terms energy: -120.242932 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -37.021 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: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -534.914861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.914861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803613 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -143.361 Base-Backbone interact. energy: -2.789 local terms energy: -135.352153 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -39.875 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -614.395252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.395252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.482217 (E_RNA) where: Base-Base interactions energy: -444.160 where: short stacking energy: -168.540 Base-Backbone interact. energy: -0.000 local terms energy: -170.322446 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -50.234 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: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -612.260631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.260631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.453451 (E_RNA) where: Base-Base interactions energy: -445.279 where: short stacking energy: -171.776 Base-Backbone interact. energy: -0.123 local terms energy: -167.051492 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.580 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: 288 Temperature: 1.000000 Total energy: -603.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.944044 (E_RNA) where: Base-Base interactions energy: -444.865 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.164 local terms energy: -158.914858 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -570.349711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.977951 (E_RNA) where: Base-Base interactions energy: -423.057 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.212 local terms energy: -147.709263 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -39.729 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: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -548.702194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.702194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.436879 (E_RNA) where: Base-Base interactions energy: -409.060 where: short stacking energy: -148.561 Base-Backbone interact. energy: 0.404 local terms energy: -140.781117 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -38.210 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: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -541.421274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.421274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.924918 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -147.257 Base-Backbone interact. energy: 3.259 local terms energy: -139.525475 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -39.378 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -550.343084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.343084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.002768 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -153.855 Base-Backbone interact. energy: 1.993 local terms energy: -138.509689 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -40.572 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -518.214678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.214678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.918482 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.247 local terms energy: -153.358277 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -517.803019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.803019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.674626 (E_RNA) where: Base-Base interactions energy: -388.879 where: short stacking energy: -141.294 Base-Backbone interact. energy: 0.207 local terms energy: -130.002687 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -39.810 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -472.443178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.443178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.963453 (E_RNA) where: Base-Base interactions energy: -342.538 where: short stacking energy: -127.612 Base-Backbone interact. energy: 1.991 local terms energy: -134.416379 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -37.917 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: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -613.145994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.145994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.190062 (E_RNA) where: Base-Base interactions energy: -441.877 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.002 local terms energy: -171.480481 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -602.582402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.582402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.971418 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -163.036 Base-Backbone interact. energy: -0.007 local terms energy: -167.816702 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -601.047127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.047127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.294910 (E_RNA) where: Base-Base interactions energy: -441.677 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.001 local terms energy: -159.617102 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.495 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: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -555.944510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435278 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.364 local terms energy: -132.035491 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -36.660 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: 5 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -561.730899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.730899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137049 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -153.533 Base-Backbone interact. energy: 0.926 local terms energy: -140.851508 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -37.862 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -545.548404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.548404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415779 (E_RNA) where: Base-Base interactions energy: -399.188 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.131 local terms energy: -147.096456 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -40.978 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -525.012317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.012317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.239451 (E_RNA) where: Base-Base interactions energy: -385.000 where: short stacking energy: -140.160 Base-Backbone interact. energy: 1.497 local terms energy: -144.736197 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -40.210 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -532.848294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.848294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.343028 (E_RNA) where: Base-Base interactions energy: -396.896 where: short stacking energy: -150.356 Base-Backbone interact. energy: 0.134 local terms energy: -137.134684 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -511.444943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.444943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.894977 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -141.823 Base-Backbone interact. energy: 0.334 local terms energy: -135.376789 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -492.892828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.892828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942519 (E_RNA) where: Base-Base interactions energy: -374.745 where: short stacking energy: -131.058 Base-Backbone interact. energy: -0.873 local terms energy: -120.325032 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -38.507 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -610.085807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.085807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.475813 (E_RNA) where: Base-Base interactions energy: -448.166 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.041 local terms energy: -163.703680 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -616.007251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.007251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.256919 (E_RNA) where: Base-Base interactions energy: -452.738 where: short stacking energy: -171.377 Base-Backbone interact. energy: -0.001 local terms energy: -163.517885 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -597.512092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.512092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.101602 (E_RNA) where: Base-Base interactions energy: -436.411 where: short stacking energy: -171.380 Base-Backbone interact. energy: -0.013 local terms energy: -161.676869 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -49.365 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: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -562.003739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.003739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.871519 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.824 local terms energy: -140.429391 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -553.428279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839299 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -147.179 Base-Backbone interact. energy: -1.036 local terms energy: -140.678119 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -38.173 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -554.930426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.930426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.060704 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -153.864 Base-Backbone interact. energy: 2.241 local terms energy: -138.370059 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -39.459 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: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -537.060213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.060213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.324684 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.266 local terms energy: -121.811070 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -38.889 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: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -524.456923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.456923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.209784 (E_RNA) where: Base-Base interactions energy: -397.554 where: short stacking energy: -142.884 Base-Backbone interact. energy: -2.424 local terms energy: -129.232009 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -40.471 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: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -509.155952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.394297 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.132 local terms energy: -135.835138 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -35.741 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -494.575728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.575728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542480 (E_RNA) where: Base-Base interactions energy: -364.490 where: short stacking energy: -130.795 Base-Backbone interact. energy: 1.630 local terms energy: -132.681694 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -34.793 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: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -607.870370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.870370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.061507 (E_RNA) where: Base-Base interactions energy: -455.475 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.001 local terms energy: -152.735375 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -598.972921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.972921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.297153 (E_RNA) where: Base-Base interactions energy: -436.434 where: short stacking energy: -166.800 Base-Backbone interact. energy: -0.001 local terms energy: -162.861588 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -49.600 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -605.776958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.776958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.988378 (E_RNA) where: Base-Base interactions energy: -444.457 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.001 local terms energy: -161.530563 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -570.766038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.766038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321966 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -162.746 Base-Backbone interact. energy: -1.188 local terms energy: -142.417185 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -549.856263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.856263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.291229 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.900 local terms energy: -145.991068 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -34.865 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -38.602 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: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -546.493707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.493707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.994316 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -156.722 Base-Backbone interact. energy: 2.554 local terms energy: -125.272349 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.661 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: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -556.929024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294975 (E_RNA) where: Base-Base interactions energy: -427.619 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.156 local terms energy: -130.082271 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -541.289056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.289056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.878414 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -142.777 Base-Backbone interact. energy: -1.258 local terms energy: -142.358404 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -41.249 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -503.343602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.343602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.162329 (E_RNA) where: Base-Base interactions energy: -382.858 where: short stacking energy: -139.593 Base-Backbone interact. energy: -0.148 local terms energy: -122.156422 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 1.819 (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: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -486.987450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.987450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.639305 (E_RNA) where: Base-Base interactions energy: -366.588 where: short stacking energy: -142.517 Base-Backbone interact. energy: 0.077 local terms energy: -124.505536 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -609.253125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.253125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.406686 (E_RNA) where: Base-Base interactions energy: -457.382 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.001 local terms energy: -152.023491 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.117 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: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -602.254976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.254976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820757 (E_RNA) where: Base-Base interactions energy: -440.869 where: short stacking energy: -168.913 Base-Backbone interact. energy: -0.003 local terms energy: -161.949152 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -598.036352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302444 (E_RNA) where: Base-Base interactions energy: -440.482 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.002 local terms energy: -157.818061 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -566.704641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.704641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.257930 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -153.097 Base-Backbone interact. energy: -1.590 local terms energy: -149.802049 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -39.903 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: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -555.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536383 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -159.540 Base-Backbone interact. energy: 0.756 local terms energy: -137.848237 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -40.819 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -542.658487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.658487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.060223 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -152.011 Base-Backbone interact. energy: -0.940 local terms energy: -127.133505 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -520.788815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397736 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.511 local terms energy: -121.905174 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 3.609 (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: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -540.304080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.304080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.499046 (E_RNA) where: Base-Base interactions energy: -411.150 where: short stacking energy: -150.465 Base-Backbone interact. energy: 1.174 local terms energy: -131.522988 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -40.852 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -482.844663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.844663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.030216 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -137.972 Base-Backbone interact. energy: 3.695 local terms energy: -111.006900 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -14.799 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -486.848550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.049662 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.034 local terms energy: -114.107602 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -613.615321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.615321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.114541 (E_RNA) where: Base-Base interactions energy: -447.690 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.000 local terms energy: -166.516483 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -607.673605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.673605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771166 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.005 local terms energy: -157.856964 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -594.063619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.063619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316530 (E_RNA) where: Base-Base interactions energy: -434.377 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.000 local terms energy: -159.938575 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.458 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: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -577.924199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.924199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430338 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -162.519 Base-Backbone interact. energy: 0.886 local terms energy: -147.853121 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -42.878 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -577.977861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.977861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.644726 (E_RNA) where: Base-Base interactions energy: -428.451 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.346 local terms energy: -149.848081 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -530.261788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808181 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.119 local terms energy: -132.274435 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -509.303573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.303573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.113303 (E_RNA) where: Base-Base interactions energy: -375.283 where: short stacking energy: -140.990 Base-Backbone interact. energy: 0.126 local terms energy: -136.955718 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -40.333 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -529.620686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.620686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.582152 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -151.010 Base-Backbone interact. energy: -0.071 local terms energy: -127.401079 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -37.113 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: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -505.573795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.573795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.601226 (E_RNA) where: Base-Base interactions energy: -374.521 where: short stacking energy: -129.117 Base-Backbone interact. energy: -0.150 local terms energy: -131.930760 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -500.936532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.936532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.890535 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -137.071 Base-Backbone interact. energy: 2.051 local terms energy: -125.869294 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 1.954 (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: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -618.020929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.020929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.518340 (E_RNA) where: Base-Base interactions energy: -448.270 where: short stacking energy: -173.305 Base-Backbone interact. energy: -0.042 local terms energy: -170.205700 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.403 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: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -615.093612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.093612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.289670 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.004 local terms energy: -174.993311 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -592.677379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.677379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.924840 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.050 local terms energy: -149.570413 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -47.630 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: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -579.355930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.355930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.720042 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.612 local terms energy: -148.097394 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -44.283 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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -534.486097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.486097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.248245 (E_RNA) where: Base-Base interactions energy: -393.382 where: short stacking energy: -144.251 Base-Backbone interact. energy: -1.185 local terms energy: -143.318729 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -546.091076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.091076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900529 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.410 local terms energy: -129.386905 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -39.686 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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -548.209079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.209079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.713943 (E_RNA) where: Base-Base interactions energy: -409.772 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.246 local terms energy: -139.762327 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -526.315355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.315355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.328572 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -148.200 Base-Backbone interact. energy: 0.561 local terms energy: -137.359237 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 2.013 (S_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: 294 Temperature: 1.300000 Total energy: -478.004770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.004770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509446 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.384 local terms energy: -115.272438 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -500.705177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.200597 (E_RNA) where: Base-Base interactions energy: -379.816 where: short stacking energy: -141.687 Base-Backbone interact. energy: 2.280 local terms energy: -123.664495 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -38.534 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: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -614.659609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.659609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.901688 (E_RNA) where: Base-Base interactions energy: -441.589 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.002 local terms energy: -173.311316 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -49.467 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -602.310050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.310050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.474465 (E_RNA) where: Base-Base interactions energy: -443.247 where: short stacking energy: -169.051 Base-Backbone interact. energy: -0.001 local terms energy: -159.226821 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -28.123 tors. eta vs tors. theta energy: -51.333 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: 295 Temperature: 1.000000 Total energy: -584.932886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.932886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.141815 (E_RNA) where: Base-Base interactions energy: -436.161 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.160 local terms energy: -148.820885 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.282 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: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -571.802470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.802470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.052222 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -161.760 Base-Backbone interact. energy: 0.105 local terms energy: -139.595284 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -39.154 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -545.385775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.385775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.062476 (E_RNA) where: Base-Base interactions energy: -399.342 where: short stacking energy: -144.806 Base-Backbone interact. energy: 2.055 local terms energy: -148.775906 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -40.794 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: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -558.799931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.799931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716106 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -149.428 Base-Backbone interact. energy: 2.280 local terms energy: -144.797335 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -41.668 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -538.255382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.255382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.015919 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.005 local terms energy: -138.796502 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -512.697922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.697922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.340213 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -145.020 Base-Backbone interact. energy: 2.013 local terms energy: -131.283736 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -36.188 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -475.604137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.604137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.148564 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -134.347 Base-Backbone interact. energy: 0.831 local terms energy: -111.252104 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -487.265155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.265155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.949271 (E_RNA) where: Base-Base interactions energy: -371.307 where: short stacking energy: -135.901 Base-Backbone interact. energy: -1.243 local terms energy: -116.399627 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -604.436788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.436788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730942 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.002 local terms energy: -160.971405 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.415 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -603.553230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.731245 (E_RNA) where: Base-Base interactions energy: -438.473 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.003 local terms energy: -165.254688 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.237 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: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -600.389497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.389497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.794572 (E_RNA) where: Base-Base interactions energy: -439.394 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.002 local terms energy: -161.399309 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -51.753 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -558.109175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.251836 (E_RNA) where: Base-Base interactions energy: -415.086 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.545 local terms energy: -142.620966 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -40.350 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: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -537.751110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.751110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.814493 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -140.636 Base-Backbone interact. energy: -0.568 local terms energy: -141.720550 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -42.681 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -563.967632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.967632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538923 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -155.380 Base-Backbone interact. energy: 0.733 local terms energy: -148.877337 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -41.386 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: 296 Temperature: 1.200000 Total energy: -532.208027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.208027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.203377 (E_RNA) where: Base-Base interactions energy: -399.716 where: short stacking energy: -148.495 Base-Backbone interact. energy: 4.498 local terms energy: -137.985336 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -525.489312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.489312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.185961 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -141.508 Base-Backbone interact. energy: 0.745 local terms energy: -129.290619 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -506.613385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.613385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.829803 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -131.488 Base-Backbone interact. energy: 1.258 local terms energy: -129.905060 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -486.352003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.352003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.531793 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -128.962 Base-Backbone interact. energy: -0.265 local terms energy: -118.841902 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -604.244756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.244756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.405868 (E_RNA) where: Base-Base interactions energy: -443.622 where: short stacking energy: -170.545 Base-Backbone interact. energy: -0.000 local terms energy: -160.783587 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -51.796 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: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -597.730887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.730887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968654 (E_RNA) where: Base-Base interactions energy: -434.361 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.576 local terms energy: -163.031094 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.835 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: 297 Temperature: 1.000000 Total energy: -592.143602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.143602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.314808 (E_RNA) where: Base-Base interactions energy: -435.941 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.014 local terms energy: -156.359985 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -47.448 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: 4, replica: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -559.221060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.221060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.500974 (E_RNA) where: Base-Base interactions energy: -411.699 where: short stacking energy: -141.228 Base-Backbone interact. energy: 1.244 local terms energy: -149.046118 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -552.104868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.104868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395984 (E_RNA) where: Base-Base interactions energy: -411.835 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.117 local terms energy: -141.444409 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -546.905692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.905692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.243077 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -152.913 Base-Backbone interact. energy: 0.161 local terms energy: -125.216389 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -539.267797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.185130 (E_RNA) where: Base-Base interactions energy: -401.184 where: short stacking energy: -150.980 Base-Backbone interact. energy: 2.692 local terms energy: -141.693124 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -38.690 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: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -530.065028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.065028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818958 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -144.130 Base-Backbone interact. energy: 4.565 local terms energy: -138.416182 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -521.718918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.718918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.671519 (E_RNA) where: Base-Base interactions energy: -402.363 where: short stacking energy: -142.927 Base-Backbone interact. energy: 0.323 local terms energy: -120.631220 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.911 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -514.325005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312913 (E_RNA) where: Base-Base interactions energy: -391.381 where: short stacking energy: -141.193 Base-Backbone interact. energy: 0.871 local terms energy: -125.439452 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -41.610 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -612.898598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.898598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.994043 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.203 local terms energy: -169.133356 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.317 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: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -602.998980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.998980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.209383 (E_RNA) where: Base-Base interactions energy: -445.735 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -157.472929 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -50.111 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: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -601.847441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.847441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.092635 (E_RNA) where: Base-Base interactions energy: -432.791 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.001 local terms energy: -169.300596 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -48.799 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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -553.172431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.172431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.218058 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -152.029 Base-Backbone interact. energy: 0.949 local terms energy: -142.517866 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -550.813073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.813073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039193 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -150.435 Base-Backbone interact. energy: 0.135 local terms energy: -136.895119 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -550.895057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.157464 (E_RNA) where: Base-Base interactions energy: -426.455 where: short stacking energy: -159.570 Base-Backbone interact. energy: 0.649 local terms energy: -125.558783 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -529.860597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.860597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.436576 (E_RNA) where: Base-Base interactions energy: -389.888 where: short stacking energy: -140.054 Base-Backbone interact. energy: 0.604 local terms energy: -143.153005 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -531.803643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.420283 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -145.968 Base-Backbone interact. energy: 3.165 local terms energy: -132.160021 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 0.617 (S_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: 298 Temperature: 1.300000 Total energy: -509.985489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.985489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.548546 (E_RNA) where: Base-Base interactions energy: -381.928 where: short stacking energy: -134.741 Base-Backbone interact. energy: -1.084 local terms energy: -127.536521 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.329 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: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -500.629313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.629313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.378387 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -139.124 Base-Backbone interact. energy: 0.468 local terms energy: -130.678394 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.438 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -610.457622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.457622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.798720 (E_RNA) where: Base-Base interactions energy: -440.890 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.577 local terms energy: -169.331221 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -591.814069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.814069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436949 (E_RNA) where: Base-Base interactions energy: -443.737 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.009 local terms energy: -148.691000 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -45.375 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: 3, replica: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -600.874829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.126407 (E_RNA) where: Base-Base interactions energy: -445.412 where: short stacking energy: -164.936 Base-Backbone interact. energy: -0.000 local terms energy: -155.714190 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.725 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -559.909942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.909942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.559017 (E_RNA) where: Base-Base interactions energy: -410.987 where: short stacking energy: -149.417 Base-Backbone interact. energy: -0.261 local terms energy: -149.311241 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -546.102176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.422584 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -146.315 Base-Backbone interact. energy: -1.043 local terms energy: -137.176870 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -548.400164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.206556 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -152.057 Base-Backbone interact. energy: 1.408 local terms energy: -139.090588 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -40.611 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -523.855226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.855226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.429403 (E_RNA) where: Base-Base interactions energy: -389.714 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.889 local terms energy: -133.825486 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -37.359 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: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -522.558038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.558038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.419543 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -147.948 Base-Backbone interact. energy: -0.065 local terms energy: -130.051179 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.568 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: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -517.579530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.703589 (E_RNA) where: Base-Base interactions energy: -381.606 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.948 local terms energy: -137.155901 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -497.486162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.486162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.159154 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.802 local terms energy: -120.677858 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -36.411 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: 1, replica: 10 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -602.730905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.843461 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -173.479 Base-Backbone interact. energy: -0.003 local terms energy: -151.528847 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -49.557 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: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -602.306303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.306303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585871 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.021 local terms energy: -160.092666 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -603.808710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.808710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.994915 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -171.053 Base-Backbone interact. energy: -0.006 local terms energy: -160.684037 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -51.116 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: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -558.974278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.974278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.347919 (E_RNA) where: Base-Base interactions energy: -420.102 where: short stacking energy: -144.573 Base-Backbone interact. energy: 1.467 local terms energy: -140.712910 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -552.678726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.678726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.155159 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -154.423 Base-Backbone interact. energy: -1.066 local terms energy: -145.326375 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -554.200626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818439 (E_RNA) where: Base-Base interactions energy: -412.375 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.675 local terms energy: -142.768073 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 1.618 (S_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: 300 Temperature: 1.200000 Total energy: -535.666148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767536 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.514 local terms energy: -128.190543 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -505.103742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.103742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.577873 (E_RNA) where: Base-Base interactions energy: -367.384 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.560 local terms energy: -139.633880 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -529.252684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164293 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -146.543 Base-Backbone interact. energy: 2.776 local terms energy: -131.364068 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.912 (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: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -490.390765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881243 (E_RNA) where: Base-Base interactions energy: -377.198 where: short stacking energy: -140.102 Base-Backbone interact. energy: 0.521 local terms energy: -115.204357 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -608.461032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.461032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.614515 (E_RNA) where: Base-Base interactions energy: -444.332 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.003 local terms energy: -164.280393 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -600.644715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.644715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.872698 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -172.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.426113 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.371 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: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -600.489895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.489895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.779821 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.173 local terms energy: -159.856136 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -563.643648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.643648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.985637 (E_RNA) where: Base-Base interactions energy: -422.828 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.629 local terms energy: -140.529077 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -40.860 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: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -534.535142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.535142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.881261 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -141.475 Base-Backbone interact. energy: 1.319 local terms energy: -141.072597 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -40.364 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: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -561.427457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.427457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.083288 (E_RNA) where: Base-Base interactions energy: -417.681 where: short stacking energy: -152.896 Base-Backbone interact. energy: -1.762 local terms energy: -142.639995 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -40.065 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: 7, replica: 3 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -524.245631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.818845 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -146.964 Base-Backbone interact. energy: 1.245 local terms energy: -130.839942 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -35.031 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: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -548.998476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.474095 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.186 local terms energy: -140.272277 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -41.993 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: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -504.851200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.851200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.335003 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -141.931 Base-Backbone interact. energy: -1.004 local terms energy: -117.013366 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -494.135665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.135665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019410 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.359 local terms energy: -124.302521 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -595.654163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.767713 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.124 local terms energy: -153.749442 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -612.470414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.470414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.647741 (E_RNA) where: Base-Base interactions energy: -443.435 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.000 local terms energy: -169.212960 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -599.654323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.654323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.019951 (E_RNA) where: Base-Base interactions energy: -440.176 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.243 local terms energy: -159.601118 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -51.030 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -555.696240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.696240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.263703 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -157.982 Base-Backbone interact. energy: 4.983 local terms energy: -134.782520 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -41.803 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -560.518722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.768437 (E_RNA) where: Base-Base interactions energy: -424.132 where: short stacking energy: -151.590 Base-Backbone interact. energy: 0.760 local terms energy: -137.399583 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -544.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.874194 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -147.068 Base-Backbone interact. energy: 4.781 local terms energy: -143.669205 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 1.511 (S_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: 302 Temperature: 1.200000 Total energy: -539.209464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.209464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024230 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -148.431 Base-Backbone interact. energy: 1.038 local terms energy: -137.403754 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -40.145 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -508.395995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.395995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.892143 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -142.098 Base-Backbone interact. energy: 0.061 local terms energy: -130.686598 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -37.221 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -501.926747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.926747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.617925 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -134.202 Base-Backbone interact. energy: 1.045 local terms energy: -127.686980 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -502.307445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.307445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.834716 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -145.896 Base-Backbone interact. energy: 0.151 local terms energy: -131.996094 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 5.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -601.076154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.076154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.227244 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.002 local terms energy: -156.043914 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.606 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: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -615.744293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.744293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.834196 (E_RNA) where: Base-Base interactions energy: -452.325 where: short stacking energy: -172.652 Base-Backbone interact. energy: -0.004 local terms energy: -163.505382 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -29.234 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -608.862257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.862257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.991730 (E_RNA) where: Base-Base interactions energy: -439.903 where: short stacking energy: -168.069 Base-Backbone interact. energy: -0.489 local terms energy: -168.599331 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -51.040 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: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -564.784664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.784664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489830 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -157.467 Base-Backbone interact. energy: -0.742 local terms energy: -145.009341 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -554.609736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.609736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962090 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -148.714 Base-Backbone interact. energy: -0.136 local terms energy: -146.302729 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -546.323438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.323438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.073805 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.252 local terms energy: -134.881293 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.750 (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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -533.864676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.386688 (E_RNA) where: Base-Base interactions energy: -406.920 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.354 local terms energy: -127.113006 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -40.958 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: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -508.356254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.356254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966259 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -143.264 Base-Backbone interact. energy: -0.126 local terms energy: -123.757582 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -504.179048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.179048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.230401 (E_RNA) where: Base-Base interactions energy: -381.219 where: short stacking energy: -135.905 Base-Backbone interact. energy: 1.166 local terms energy: -129.177222 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 5.051 (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: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -498.369051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.369051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.281559 (E_RNA) where: Base-Base interactions energy: -379.319 where: short stacking energy: -140.036 Base-Backbone interact. energy: 0.511 local terms energy: -120.473783 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -35.235 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -609.780496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.016409 (E_RNA) where: Base-Base interactions energy: -440.217 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.156 local terms energy: -169.643534 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.851 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: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -591.004799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.004799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226307 (E_RNA) where: Base-Base interactions energy: -432.139 where: short stacking energy: -165.213 Base-Backbone interact. energy: -0.061 local terms energy: -159.026360 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.667 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -48.157 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: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -605.477656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.477656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.599417 (E_RNA) where: Base-Base interactions energy: -446.885 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.291 local terms energy: -158.422813 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -568.089636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.089636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618110 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -153.996 Base-Backbone interact. energy: 4.782 local terms energy: -144.460369 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -541.235634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.222063 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -146.657 Base-Backbone interact. energy: 0.200 local terms energy: -144.112207 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -550.176986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989467 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -145.472 Base-Backbone interact. energy: 1.356 local terms energy: -143.038323 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.812 (S_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: 304 Temperature: 1.200000 Total energy: -518.857038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.857038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.381695 (E_RNA) where: Base-Base interactions energy: -398.295 where: short stacking energy: -142.491 Base-Backbone interact. energy: 5.730 local terms energy: -128.816334 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -40.633 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -525.327435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.327435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.467547 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -140.264 Base-Backbone interact. energy: 3.975 local terms energy: -141.507284 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -508.087600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.087600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.739533 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -141.161 Base-Backbone interact. energy: 0.863 local terms energy: -131.513121 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -34.166 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -484.697497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.697497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.083913 (E_RNA) where: Base-Base interactions energy: -350.647 where: short stacking energy: -125.985 Base-Backbone interact. energy: -0.369 local terms energy: -137.067513 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -33.658 Dist. restrs. and SS energy: 3.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -614.758351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.758351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.923998 (E_RNA) where: Base-Base interactions energy: -459.392 where: short stacking energy: -177.910 Base-Backbone interact. energy: -0.002 local terms energy: -155.529798 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -51.397 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: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -599.008240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.008240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.339586 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.000 local terms energy: -157.503087 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -50.192 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -598.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251503 (E_RNA) where: Base-Base interactions energy: -441.567 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.001 local terms energy: -156.683175 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.499 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: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -572.278311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.278311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.908113 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -160.132 Base-Backbone interact. energy: 2.884 local terms energy: -150.927402 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -543.393919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.393919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.798850 (E_RNA) where: Base-Base interactions energy: -411.331 where: short stacking energy: -155.202 Base-Backbone interact. energy: -0.392 local terms energy: -132.582683 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -547.896253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.896253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.377965 (E_RNA) where: Base-Base interactions energy: -418.518 where: short stacking energy: -154.692 Base-Backbone interact. energy: 1.362 local terms energy: -131.221779 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -41.805 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: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -527.219391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.279641 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -145.279 Base-Backbone interact. energy: 2.675 local terms energy: -127.558658 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -36.751 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: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -515.285526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.285526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.628189 (E_RNA) where: Base-Base interactions energy: -384.359 where: short stacking energy: -138.457 Base-Backbone interact. energy: 5.896 local terms energy: -138.036576 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -501.114039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.114039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.970468 (E_RNA) where: Base-Base interactions energy: -387.211 where: short stacking energy: -139.241 Base-Backbone interact. energy: -0.280 local terms energy: -115.479690 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 1.856 (S_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: 305 Temperature: 1.350000 Total energy: -498.031331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.031331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.927774 (E_RNA) where: Base-Base interactions energy: -367.739 where: short stacking energy: -141.609 Base-Backbone interact. energy: 2.912 local terms energy: -136.100542 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -610.173595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.173595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.529054 (E_RNA) where: Base-Base interactions energy: -439.896 where: short stacking energy: -164.839 Base-Backbone interact. energy: -0.281 local terms energy: -170.352167 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -609.625076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.625076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.854114 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -174.195 Base-Backbone interact. energy: -0.002 local terms energy: -166.330296 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -52.152 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: 306 Temperature: 1.000000 Total energy: -582.202801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.202801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.436412 (E_RNA) where: Base-Base interactions energy: -431.322 where: short stacking energy: -164.293 Base-Backbone interact. energy: -0.221 local terms energy: -150.893540 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -571.744773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.744773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.008447 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -157.791 Base-Backbone interact. energy: -2.161 local terms energy: -141.049106 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -41.994 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -546.189808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.189808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.950640 (E_RNA) where: Base-Base interactions energy: -407.957 where: short stacking energy: -149.725 Base-Backbone interact. energy: 0.453 local terms energy: -139.446129 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -42.126 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -520.925276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.925276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202919 (E_RNA) where: Base-Base interactions energy: -392.353 where: short stacking energy: -141.019 Base-Backbone interact. energy: 5.222 local terms energy: -135.333356 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.262 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -538.266346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.266346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025451 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -141.059 Base-Backbone interact. energy: 1.427 local terms energy: -138.519752 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -515.379134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.379134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.957126 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.468 local terms energy: -133.065719 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -506.057916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.057916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.414788 (E_RNA) where: Base-Base interactions energy: -381.258 where: short stacking energy: -138.849 Base-Backbone interact. energy: -0.549 local terms energy: -128.787221 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -493.055579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.055579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498629 (E_RNA) where: Base-Base interactions energy: -384.652 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.292 local terms energy: -110.555135 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -608.749423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.984645 (E_RNA) where: Base-Base interactions energy: -454.052 where: short stacking energy: -173.856 Base-Backbone interact. energy: -0.002 local terms energy: -154.929778 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -52.175 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -608.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651233 (E_RNA) where: Base-Base interactions energy: -441.191 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.616 local terms energy: -166.844333 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -49.933 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: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -589.185861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.185861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.374748 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -165.751 Base-Backbone interact. energy: -0.009 local terms energy: -156.828132 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.496 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: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -574.116184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.404802 (E_RNA) where: Base-Base interactions energy: -437.932 where: short stacking energy: -166.353 Base-Backbone interact. energy: 1.861 local terms energy: -138.333383 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -40.524 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: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -537.529412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.529412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.438539 (E_RNA) where: Base-Base interactions energy: -405.329 where: short stacking energy: -155.948 Base-Backbone interact. energy: 1.994 local terms energy: -137.103297 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -521.459429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.459429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.913210 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -141.120 Base-Backbone interact. energy: 6.611 local terms energy: -138.532783 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -516.503652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.503652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.340555 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -150.714 Base-Backbone interact. energy: 0.197 local terms energy: -110.677270 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -37.323 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -516.097859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.097859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.265341 (E_RNA) where: Base-Base interactions energy: -381.802 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.644 local terms energy: -134.819173 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -503.660756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.660756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806193 (E_RNA) where: Base-Base interactions energy: -377.217 where: short stacking energy: -139.353 Base-Backbone interact. energy: 0.996 local terms energy: -128.983361 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -502.767376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.767376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.019358 (E_RNA) where: Base-Base interactions energy: -381.851 where: short stacking energy: -141.219 Base-Backbone interact. energy: 1.569 local terms energy: -124.737385 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -609.593774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.593774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.825398 (E_RNA) where: Base-Base interactions energy: -446.501 where: short stacking energy: -170.921 Base-Backbone interact. energy: -0.012 local terms energy: -163.312922 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -47.953 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -608.882796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.058845 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -175.545 Base-Backbone interact. energy: -0.001 local terms energy: -163.246213 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.423 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: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -590.695486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.695486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.229475 (E_RNA) where: Base-Base interactions energy: -431.593 where: short stacking energy: -159.239 Base-Backbone interact. energy: -0.009 local terms energy: -159.626729 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -50.194 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -570.268019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.268019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.741752 (E_RNA) where: Base-Base interactions energy: -431.007 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.719 local terms energy: -139.015618 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.571 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: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -537.170772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.448591 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -143.157 Base-Backbone interact. energy: -1.606 local terms energy: -147.477728 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 2.278 (S_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: 308 Temperature: 1.150000 Total energy: -534.779566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.779566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.717283 (E_RNA) where: Base-Base interactions energy: -401.359 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.251 local terms energy: -134.107791 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -38.916 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -530.774193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.774193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578123 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.333 local terms energy: -131.338697 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -37.954 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -521.695110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.064809 (E_RNA) where: Base-Base interactions energy: -389.820 where: short stacking energy: -138.935 Base-Backbone interact. energy: 1.717 local terms energy: -133.961546 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -38.974 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: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -512.357213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.150887 (E_RNA) where: Base-Base interactions energy: -379.087 where: short stacking energy: -134.794 Base-Backbone interact. energy: -0.161 local terms energy: -135.902904 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 2.794 (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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -500.634981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.634981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818698 (E_RNA) where: Base-Base interactions energy: -369.102 where: short stacking energy: -129.259 Base-Backbone interact. energy: -0.560 local terms energy: -132.156607 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.211 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: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -608.467779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.467779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.819663 (E_RNA) where: Base-Base interactions energy: -442.568 where: short stacking energy: -167.933 Base-Backbone interact. energy: -0.000 local terms energy: -166.251158 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.952 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -600.087254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.087254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.241095 (E_RNA) where: Base-Base interactions energy: -440.355 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.001 local terms energy: -160.591998 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.154 (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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -597.832341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.237642 (E_RNA) where: Base-Base interactions energy: -441.568 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.124 local terms energy: -157.397930 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -566.833667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.833667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632994 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -158.070 Base-Backbone interact. energy: 2.506 local terms energy: -138.163873 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -40.853 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -551.431581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.431581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947883 (E_RNA) where: Base-Base interactions energy: -408.996 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.524 local terms energy: -142.428572 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -38.962 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -547.611147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.886384 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.184 local terms energy: -140.496193 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -40.524 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: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -519.581121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.581121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.098857 (E_RNA) where: Base-Base interactions energy: -383.663 where: short stacking energy: -139.955 Base-Backbone interact. energy: 0.093 local terms energy: -136.528817 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -41.190 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: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -501.374093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.374093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323097 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -138.451 Base-Backbone interact. energy: 1.173 local terms energy: -125.365528 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -511.198400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.198400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.661913 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -138.719 Base-Backbone interact. energy: -0.273 local terms energy: -137.284608 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 1.464 (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: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -504.007236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.007236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.725788 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -132.012 Base-Backbone interact. energy: 1.027 local terms energy: -138.670675 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.881796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.881796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.372369 (E_RNA) where: Base-Base interactions energy: -450.562 where: short stacking energy: -174.766 Base-Backbone interact. energy: -0.002 local terms energy: -159.807817 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -48.978 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -601.925601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.925601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292615 (E_RNA) where: Base-Base interactions energy: -443.576 where: short stacking energy: -170.795 Base-Backbone interact. energy: -0.002 local terms energy: -158.715122 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -51.056 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -600.788050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.268254 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.005 local terms energy: -157.789100 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -568.309215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695982 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.902 local terms energy: -144.395379 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -41.090 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -559.004653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.319208 (E_RNA) where: Base-Base interactions energy: -417.214 where: short stacking energy: -155.296 Base-Backbone interact. energy: 0.003 local terms energy: -143.108715 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -40.446 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -530.537622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.537622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.237334 (E_RNA) where: Base-Base interactions energy: -387.545 where: short stacking energy: -145.312 Base-Backbone interact. energy: 0.453 local terms energy: -145.145252 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.989 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -514.117275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.117275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138049 (E_RNA) where: Base-Base interactions energy: -375.364 where: short stacking energy: -140.939 Base-Backbone interact. energy: -1.861 local terms energy: -140.407060 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -506.934832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.581734 (E_RNA) where: Base-Base interactions energy: -378.034 where: short stacking energy: -137.863 Base-Backbone interact. energy: 0.048 local terms energy: -130.596314 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -38.820 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: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -499.213971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.213971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408186 (E_RNA) where: Base-Base interactions energy: -391.003 where: short stacking energy: -143.120 Base-Backbone interact. energy: 1.702 local terms energy: -113.106831 where: bonds (distance) C4'-P energy: -10.343 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 3.194 (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: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -493.408943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.408943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.970518 (E_RNA) where: Base-Base interactions energy: -368.458 where: short stacking energy: -135.278 Base-Backbone interact. energy: 2.866 local terms energy: -130.488697 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.058516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.058516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.372685 (E_RNA) where: Base-Base interactions energy: -441.690 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.042 local terms energy: -169.641381 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -50.789 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: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -606.952281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.952281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.535308 (E_RNA) where: Base-Base interactions energy: -442.942 where: short stacking energy: -167.948 Base-Backbone interact. energy: -0.042 local terms energy: -168.830181 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.278 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -602.019937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.019937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.339543 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -167.231 Base-Backbone interact. energy: -0.127 local terms energy: -159.165879 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -49.083 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: 4, replica: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -569.991217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.991217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274663 (E_RNA) where: Base-Base interactions energy: -425.081 where: short stacking energy: -154.313 Base-Backbone interact. energy: 0.446 local terms energy: -145.638727 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.610 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: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -540.445592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.445592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021346 (E_RNA) where: Base-Base interactions energy: -399.994 where: short stacking energy: -146.505 Base-Backbone interact. energy: 0.350 local terms energy: -141.376849 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -518.021838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.021838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667846 (E_RNA) where: Base-Base interactions energy: -391.120 where: short stacking energy: -147.644 Base-Backbone interact. energy: -0.318 local terms energy: -130.086108 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -525.093132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.093132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.040905 (E_RNA) where: Base-Base interactions energy: -385.195 where: short stacking energy: -140.756 Base-Backbone interact. energy: 0.241 local terms energy: -143.087051 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -523.535417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.535417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.099124 (E_RNA) where: Base-Base interactions energy: -395.184 where: short stacking energy: -145.666 Base-Backbone interact. energy: 0.432 local terms energy: -129.347550 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -33.063 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -505.295359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.295359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.056829 (E_RNA) where: Base-Base interactions energy: -384.378 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.744 local terms energy: -120.934521 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -35.572 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -494.421417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.421417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.327241 (E_RNA) where: Base-Base interactions energy: -372.969 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.002 local terms energy: -127.379474 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -37.188 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -612.691943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.691943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.956999 (E_RNA) where: Base-Base interactions energy: -448.682 where: short stacking energy: -167.757 Base-Backbone interact. energy: 0.075 local terms energy: -164.349793 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -600.488104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.488104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.827733 (E_RNA) where: Base-Base interactions energy: -450.217 where: short stacking energy: -171.966 Base-Backbone interact. energy: -0.622 local terms energy: -149.988670 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -570.997857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.757692 (E_RNA) where: Base-Base interactions energy: -434.447 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.891 local terms energy: -136.419712 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -40.937 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: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -594.832117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.832117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.727840 (E_RNA) where: Base-Base interactions energy: -439.701 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.240 local terms energy: -155.786683 where: bonds (distance) C4'-P energy: -31.384 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -532.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.624984 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -146.303 Base-Backbone interact. energy: -0.434 local terms energy: -136.955564 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -528.125315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.125315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517462 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -150.395 Base-Backbone interact. energy: -0.201 local terms energy: -131.663567 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -36.290 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: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -519.709019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.709019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.236351 (E_RNA) where: Base-Base interactions energy: -395.853 where: short stacking energy: -150.058 Base-Backbone interact. energy: 1.658 local terms energy: -127.040967 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -36.013 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: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -505.263114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.263114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785357 (E_RNA) where: Base-Base interactions energy: -373.065 where: short stacking energy: -129.638 Base-Backbone interact. energy: 0.167 local terms energy: -135.886587 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -510.993334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.993334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.207776 (E_RNA) where: Base-Base interactions energy: -389.616 where: short stacking energy: -142.884 Base-Backbone interact. energy: -0.789 local terms energy: -123.802372 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -509.611889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.611889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.091832 (E_RNA) where: Base-Base interactions energy: -377.484 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.122 local terms energy: -134.648838 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -615.919567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.919567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.003494 (E_RNA) where: Base-Base interactions energy: -456.881 where: short stacking energy: -171.828 Base-Backbone interact. energy: -0.007 local terms energy: -159.114742 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -51.278 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -606.516280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.516280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.692632 (E_RNA) where: Base-Base interactions energy: -447.277 where: short stacking energy: -171.026 Base-Backbone interact. energy: -0.129 local terms energy: -159.286392 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.154 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -586.992930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.537728 (E_RNA) where: Base-Base interactions energy: -430.068 where: short stacking energy: -159.114 Base-Backbone interact. energy: 0.587 local terms energy: -158.056616 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -42.261 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: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -596.632586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.632586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.994720 (E_RNA) where: Base-Base interactions energy: -445.225 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.001 local terms energy: -151.768775 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.548 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: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -539.588654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.588654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.234731 (E_RNA) where: Base-Base interactions energy: -403.536 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.074 local terms energy: -136.625239 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -39.998 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -523.763544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.763544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.798899 (E_RNA) where: Base-Base interactions energy: -384.264 where: short stacking energy: -141.696 Base-Backbone interact. energy: -0.518 local terms energy: -142.429767 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -505.308725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.308725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.157853 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -134.212 Base-Backbone interact. energy: -0.681 local terms energy: -138.893362 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 4.849 (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: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -531.086545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.086545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222402 (E_RNA) where: Base-Base interactions energy: -394.294 where: short stacking energy: -147.505 Base-Backbone interact. energy: 0.098 local terms energy: -138.854195 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -41.547 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -502.759327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.759327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.246070 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -144.506 Base-Backbone interact. energy: -1.006 local terms energy: -105.206000 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -38.191 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: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -498.220127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.220127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.254136 (E_RNA) where: Base-Base interactions energy: -378.904 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.138 local terms energy: -120.211863 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -38.143 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -618.573635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.573635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.859557 (E_RNA) where: Base-Base interactions energy: -448.332 where: short stacking energy: -168.961 Base-Backbone interact. energy: -0.041 local terms energy: -170.486650 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -605.380358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.380358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.400877 (E_RNA) where: Base-Base interactions energy: -448.137 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.458 local terms energy: -156.805622 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -606.051702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.051702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.289209 (E_RNA) where: Base-Base interactions energy: -441.603 where: short stacking energy: -166.182 Base-Backbone interact. energy: 0.032 local terms energy: -164.717785 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -51.363 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: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -566.060728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.060728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.534541 (E_RNA) where: Base-Base interactions energy: -424.560 where: short stacking energy: -156.771 Base-Backbone interact. energy: 3.075 local terms energy: -145.049430 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -42.139 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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -533.600185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.600185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.993530 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.131 local terms energy: -142.204964 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 2.393 (S_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: 314 Temperature: 1.150000 Total energy: -528.550695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.550695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.748607 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -144.492 Base-Backbone interact. energy: 6.310 local terms energy: -132.453456 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -40.922 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: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -526.776125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.776125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.349379 (E_RNA) where: Base-Base interactions energy: -399.173 where: short stacking energy: -145.103 Base-Backbone interact. energy: 0.156 local terms energy: -128.332469 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -38.885 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: 8, replica: 3 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -518.065800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.065800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.399794 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -145.932 Base-Backbone interact. energy: 0.962 local terms energy: -130.468429 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 6.334 (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: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -496.834893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.834893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.854385 (E_RNA) where: Base-Base interactions energy: -371.982 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.355 local terms energy: -125.517402 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -36.630 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: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -494.561587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.561587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.780273 (E_RNA) where: Base-Base interactions energy: -385.797 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.384 local terms energy: -109.623105 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -616.148425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.148425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.561416 (E_RNA) where: Base-Base interactions energy: -449.813 where: short stacking energy: -168.192 Base-Backbone interact. energy: -0.000 local terms energy: -168.394282 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -602.951098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.951098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.031857 (E_RNA) where: Base-Base interactions energy: -442.820 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.122 local terms energy: -160.089881 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -50.739 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: 315 Temperature: 1.000000 Total energy: -597.442254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.442254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.580621 (E_RNA) where: Base-Base interactions energy: -444.417 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.124 local terms energy: -153.040143 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -562.376556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.376556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347591 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -148.584 Base-Backbone interact. energy: -0.393 local terms energy: -146.371824 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -42.736 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -526.068063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.068063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.867233 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.589 local terms energy: -140.651050 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 3.799 (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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -530.149582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.149582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.566374 (E_RNA) where: Base-Base interactions energy: -399.048 where: short stacking energy: -147.235 Base-Backbone interact. energy: -1.527 local terms energy: -131.992269 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -42.159 Dist. restrs. and SS energy: 2.417 (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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -518.803823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.803823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.296408 (E_RNA) where: Base-Base interactions energy: -386.855 where: short stacking energy: -141.606 Base-Backbone interact. energy: 0.577 local terms energy: -133.018591 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -39.058 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: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -519.750181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.750181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.638140 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -149.324 Base-Backbone interact. energy: -0.821 local terms energy: -121.197635 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -490.285238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.285238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.415400 (E_RNA) where: Base-Base interactions energy: -371.505 where: short stacking energy: -136.616 Base-Backbone interact. energy: -0.178 local terms energy: -122.732895 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -486.005156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.005156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.563155 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -137.759 Base-Backbone interact. energy: 4.089 local terms energy: -121.187615 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -612.863521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.863521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.084346 (E_RNA) where: Base-Base interactions energy: -446.135 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.003 local terms energy: -167.438410 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -604.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492599 (E_RNA) where: Base-Base interactions energy: -439.532 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.084 local terms energy: -164.876011 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -597.956574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.956574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.728611 (E_RNA) where: Base-Base interactions energy: -437.980 where: short stacking energy: -167.668 Base-Backbone interact. energy: -0.630 local terms energy: -160.118300 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -50.687 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -561.461654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664205 (E_RNA) where: Base-Base interactions energy: -429.769 where: short stacking energy: -155.462 Base-Backbone interact. energy: 0.801 local terms energy: -132.696421 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -39.102 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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -530.305689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.305689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.823102 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -145.969 Base-Backbone interact. energy: 0.758 local terms energy: -141.472119 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 3.517 (S_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: 316 Temperature: 1.150000 Total energy: -520.453772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.453772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.110121 (E_RNA) where: Base-Base interactions energy: -385.655 where: short stacking energy: -134.655 Base-Backbone interact. energy: -0.612 local terms energy: -134.843977 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -38.361 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -508.479940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.479940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758207 (E_RNA) where: Base-Base interactions energy: -373.006 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.266 local terms energy: -137.485958 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.278 (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: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -513.899160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.600885 (E_RNA) where: Base-Base interactions energy: -388.699 where: short stacking energy: -137.920 Base-Backbone interact. energy: -0.045 local terms energy: -125.857423 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -36.671 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -499.874537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.874537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.838584 (E_RNA) where: Base-Base interactions energy: -371.212 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.074 local terms energy: -129.552840 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -34.929 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: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -486.655925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.655925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.398276 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.360 local terms energy: -117.894974 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -613.062970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.062970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156031 (E_RNA) where: Base-Base interactions energy: -452.513 where: short stacking energy: -176.868 Base-Backbone interact. energy: -0.624 local terms energy: -161.183717 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -603.915274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.202504 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -165.833327 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.583 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -596.962730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.151845 (E_RNA) where: Base-Base interactions energy: -452.486 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.043 local terms energy: -144.622904 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -50.661 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: 317 Temperature: 1.050000 Total energy: -544.100128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.100128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.492850 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.136 local terms energy: -144.519340 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -547.995371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702041 (E_RNA) where: Base-Base interactions energy: -415.806 where: short stacking energy: -152.562 Base-Backbone interact. energy: 0.722 local terms energy: -133.617824 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -37.141 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: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -522.462152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.462152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.014930 (E_RNA) where: Base-Base interactions energy: -393.872 where: short stacking energy: -147.881 Base-Backbone interact. energy: 3.240 local terms energy: -133.382405 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -40.761 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -519.101563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.590352 (E_RNA) where: Base-Base interactions energy: -392.542 where: short stacking energy: -142.035 Base-Backbone interact. energy: -0.155 local terms energy: -126.893564 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -36.142 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -507.404530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.404530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.605655 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.125 local terms energy: -117.909838 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -510.720758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.720758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.225571 (E_RNA) where: Base-Base interactions energy: -378.463 where: short stacking energy: -140.838 Base-Backbone interact. energy: -0.747 local terms energy: -134.014902 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -521.702914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.702914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.257120 (E_RNA) where: Base-Base interactions energy: -396.819 where: short stacking energy: -142.720 Base-Backbone interact. energy: 0.572 local terms energy: -126.165615 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -604.224864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.224864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.621560 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.000 local terms energy: -165.474804 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -51.315 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -605.886784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.886784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.112571 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.002 local terms energy: -163.219430 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -53.144 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -597.604143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.604143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.821474 (E_RNA) where: Base-Base interactions energy: -443.146 where: short stacking energy: -169.143 Base-Backbone interact. energy: -0.002 local terms energy: -154.673095 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.313 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -557.087054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.087054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893205 (E_RNA) where: Base-Base interactions energy: -413.371 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.375 local terms energy: -144.147588 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -39.829 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -526.803110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.803110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.819838 (E_RNA) where: Base-Base interactions energy: -397.188 where: short stacking energy: -143.380 Base-Backbone interact. energy: 2.962 local terms energy: -134.593563 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.425 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: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -551.739661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.739661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352761 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -155.611 Base-Backbone interact. energy: 1.735 local terms energy: -145.968754 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -37.530 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: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -509.577102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.577102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581979 (E_RNA) where: Base-Base interactions energy: -382.129 where: short stacking energy: -137.032 Base-Backbone interact. energy: -0.017 local terms energy: -128.435577 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -37.478 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: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -521.461294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.461294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.993493 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -146.052 Base-Backbone interact. energy: -1.471 local terms energy: -121.701279 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -37.428 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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -491.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.739464 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.342 local terms energy: -127.700673 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -495.209384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.209384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.736548 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -133.693 Base-Backbone interact. energy: -0.078 local terms energy: -136.297644 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -35.849 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: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -602.841622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.841622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.150056 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -172.069 Base-Backbone interact. energy: -0.043 local terms energy: -162.592621 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -612.739385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.809169 (E_RNA) where: Base-Base interactions energy: -454.007 where: short stacking energy: -174.537 Base-Backbone interact. energy: -0.003 local terms energy: -159.601819 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.070 (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: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -595.758521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.758521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.806360 (E_RNA) where: Base-Base interactions energy: -444.073 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.172 local terms energy: -151.561726 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -48.942 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -554.797766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.557472 (E_RNA) where: Base-Base interactions energy: -415.401 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.314 local terms energy: -139.842473 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -38.069 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: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -515.712064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.712064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.536119 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -136.764 Base-Backbone interact. energy: 0.183 local terms energy: -133.748161 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.251 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: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -518.376467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.376467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.682143 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.014 local terms energy: -121.577519 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -546.969793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513067 (E_RNA) where: Base-Base interactions energy: -404.617 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.012 local terms energy: -143.908229 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -41.000 Dist. restrs. and SS energy: 1.543 (S_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: 319 Temperature: 1.250000 Total energy: -510.080915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.080915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.156080 (E_RNA) where: Base-Base interactions energy: -381.861 where: short stacking energy: -138.415 Base-Backbone interact. energy: -1.086 local terms energy: -131.209290 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 4.075 (S_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: 319 Temperature: 1.300000 Total energy: -511.301020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.301020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.995798 (E_RNA) where: Base-Base interactions energy: -388.017 where: short stacking energy: -147.296 Base-Backbone interact. energy: -0.149 local terms energy: -124.830293 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 1.695 (S_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: 319 Temperature: 1.350000 Total energy: -493.107628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.107628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.765889 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -132.710 Base-Backbone interact. energy: -0.408 local terms energy: -131.313560 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -617.563943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.063833 (E_RNA) where: Base-Base interactions energy: -444.273 where: short stacking energy: -173.680 Base-Backbone interact. energy: -0.001 local terms energy: -173.789743 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -51.913 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -605.571208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.571208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.707744 (E_RNA) where: Base-Base interactions energy: -445.524 where: short stacking energy: -170.101 Base-Backbone interact. energy: -0.127 local terms energy: -160.278536 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -585.377304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.377304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.007548 (E_RNA) where: Base-Base interactions energy: -433.101 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.211 local terms energy: -152.695300 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -48.139 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: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -547.992830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.992830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304543 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -146.224 Base-Backbone interact. energy: 0.866 local terms energy: -147.760369 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 1.312 (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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -534.452935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.930811 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -146.703 Base-Backbone interact. energy: 1.006 local terms energy: -140.922841 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -531.617466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.617466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.206964 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -144.192 Base-Backbone interact. energy: -0.484 local terms energy: -130.013967 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -38.536 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -517.479539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.479539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.198619 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -145.704 Base-Backbone interact. energy: 0.539 local terms energy: -133.838182 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -535.715790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.924836 (E_RNA) where: Base-Base interactions energy: -415.656 where: short stacking energy: -151.340 Base-Backbone interact. energy: 0.948 local terms energy: -121.216387 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -41.766 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -499.538016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.538016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.437866 (E_RNA) where: Base-Base interactions energy: -379.379 where: short stacking energy: -133.855 Base-Backbone interact. energy: 2.055 local terms energy: -124.113069 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -512.957537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.181686 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -145.065 Base-Backbone interact. energy: 0.483 local terms energy: -115.344833 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -35.489 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: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -615.364170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.364170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.724796 (E_RNA) where: Base-Base interactions energy: -448.746 where: short stacking energy: -170.454 Base-Backbone interact. energy: -0.627 local terms energy: -166.351468 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -51.510 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -602.212626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303198 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -169.443 Base-Backbone interact. energy: -0.001 local terms energy: -161.578816 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -49.334 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: 321 Temperature: 1.000000 Total energy: -593.117865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.277333 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -163.109 Base-Backbone interact. energy: -0.239 local terms energy: -161.138228 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -546.726570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.726570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.211281 (E_RNA) where: Base-Base interactions energy: -408.552 where: short stacking energy: -153.335 Base-Backbone interact. energy: 1.120 local terms energy: -139.779765 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.084 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: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -531.500903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.500903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.744823 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -143.760 Base-Backbone interact. energy: -1.364 local terms energy: -129.561547 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -525.213495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.213495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.124347 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -143.535 Base-Backbone interact. energy: -0.911 local terms energy: -133.175923 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 4.911 (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: 321 Temperature: 1.200000 Total energy: -507.141646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.141646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.439717 (E_RNA) where: Base-Base interactions energy: -378.099 where: short stacking energy: -141.023 Base-Backbone interact. energy: 0.691 local terms energy: -134.031593 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -518.552261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.552261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.554725 (E_RNA) where: Base-Base interactions energy: -397.783 where: short stacking energy: -147.671 Base-Backbone interact. energy: 0.061 local terms energy: -121.833410 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -38.503 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: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -520.208693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.208693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.605794 (E_RNA) where: Base-Base interactions energy: -411.620 where: short stacking energy: -157.953 Base-Backbone interact. energy: 4.275 local terms energy: -113.260700 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -4.779 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -36.781 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: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -498.104080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.104080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.476501 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -138.410 Base-Backbone interact. energy: 1.719 local terms energy: -124.106545 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -35.172 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: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -606.607979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.607979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.647087 (E_RNA) where: Base-Base interactions energy: -450.024 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.001 local terms energy: -156.835681 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -611.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.785185 (E_RNA) where: Base-Base interactions energy: -448.753 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.002 local terms energy: -163.179345 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.158 (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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -591.743959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.743959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.867560 (E_RNA) where: Base-Base interactions energy: -432.260 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.000 local terms energy: -160.508163 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -545.470696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.470696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.320798 (E_RNA) where: Base-Base interactions energy: -399.906 where: short stacking energy: -148.264 Base-Backbone interact. energy: 0.434 local terms energy: -146.849305 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -36.726 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -550.598362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.598362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.199264 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.736 local terms energy: -145.019865 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -38.822 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: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -528.641387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.641387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228835 (E_RNA) where: Base-Base interactions energy: -393.976 where: short stacking energy: -140.949 Base-Backbone interact. energy: 1.347 local terms energy: -139.457185 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -530.765846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.140040 (E_RNA) where: Base-Base interactions energy: -405.871 where: short stacking energy: -145.263 Base-Backbone interact. energy: 3.880 local terms energy: -129.248765 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -39.243 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -520.986556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.986556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.850950 (E_RNA) where: Base-Base interactions energy: -381.729 where: short stacking energy: -139.823 Base-Backbone interact. energy: 0.330 local terms energy: -140.452272 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -39.203 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: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -514.263738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.263738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.431600 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -148.623 Base-Backbone interact. energy: 0.853 local terms energy: -126.348100 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 1.168 (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: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -518.931818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.931818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.449939 (E_RNA) where: Base-Base interactions energy: -388.883 where: short stacking energy: -141.685 Base-Backbone interact. energy: 0.428 local terms energy: -130.994901 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -40.039 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: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -607.103845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.851460 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.002 local terms energy: -165.450360 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -610.268397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.268397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.507627 (E_RNA) where: Base-Base interactions energy: -448.135 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.001 local terms energy: -162.842220 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -587.799390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.109300 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -164.943 Base-Backbone interact. energy: -0.001 local terms energy: -156.527809 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -558.339407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.900752 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.572 local terms energy: -145.700640 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -38.966 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: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -550.713013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.713013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.217560 (E_RNA) where: Base-Base interactions energy: -413.557 where: short stacking energy: -152.301 Base-Backbone interact. energy: 1.060 local terms energy: -138.720363 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.251 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -527.288447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.288447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.744147 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.187 local terms energy: -128.356116 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -519.588057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.588057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.921922 (E_RNA) where: Base-Base interactions energy: -386.292 where: short stacking energy: -141.693 Base-Backbone interact. energy: 1.799 local terms energy: -139.339872 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 3.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -527.819315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.897661 (E_RNA) where: Base-Base interactions energy: -386.431 where: short stacking energy: -141.446 Base-Backbone interact. energy: -0.757 local terms energy: -141.709834 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -39.271 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: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -506.070190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.070190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.974807 (E_RNA) where: Base-Base interactions energy: -371.844 where: short stacking energy: -141.123 Base-Backbone interact. energy: 1.141 local terms energy: -136.272180 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.905 (S_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: 323 Temperature: 1.350000 Total energy: -508.909364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.909364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.724218 (E_RNA) where: Base-Base interactions energy: -392.198 where: short stacking energy: -141.180 Base-Backbone interact. energy: 1.619 local terms energy: -119.145266 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -617.619503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.903268 (E_RNA) where: Base-Base interactions energy: -451.719 where: short stacking energy: -174.407 Base-Backbone interact. energy: -0.330 local terms energy: -165.854443 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -49.897 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -611.195201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.195201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.453034 (E_RNA) where: Base-Base interactions energy: -446.833 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.001 local terms energy: -164.619405 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -49.651 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: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.364326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.364326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763292 (E_RNA) where: Base-Base interactions energy: -439.911 where: short stacking energy: -168.229 Base-Backbone interact. energy: -0.001 local terms energy: -156.851269 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -552.627056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.627056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804648 (E_RNA) where: Base-Base interactions energy: -418.934 where: short stacking energy: -153.137 Base-Backbone interact. energy: -0.892 local terms energy: -132.979226 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -39.949 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: 5, replica: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -556.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.467441 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -153.451 Base-Backbone interact. energy: 0.126 local terms energy: -145.685802 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -40.776 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -532.264944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.264944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.627254 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -149.099 Base-Backbone interact. energy: 0.675 local terms energy: -131.608755 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -40.317 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -538.585143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291125 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -151.781 Base-Backbone interact. energy: -1.269 local terms energy: -129.269132 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -35.329 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: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -508.234430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.234430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.432041 (E_RNA) where: Base-Base interactions energy: -385.182 where: short stacking energy: -139.165 Base-Backbone interact. energy: -0.659 local terms energy: -128.591728 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 6.198 (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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -540.300549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.300549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.467622 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -147.506 Base-Backbone interact. energy: 0.052 local terms energy: -132.371716 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -498.138344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.138344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.253616 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -140.968 Base-Backbone interact. energy: -0.374 local terms energy: -110.320032 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 3.115 (S_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: 325 Temperature: 0.900000 Total energy: -612.720957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.720957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.960026 (E_RNA) where: Base-Base interactions energy: -450.689 where: short stacking energy: -174.004 Base-Backbone interact. energy: -0.122 local terms energy: -162.148936 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -52.701 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -598.991300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.991300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.277688 (E_RNA) where: Base-Base interactions energy: -445.905 where: short stacking energy: -171.360 Base-Backbone interact. energy: -0.004 local terms energy: -153.369601 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.971 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: 325 Temperature: 1.000000 Total energy: -588.950339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.152092 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.000 local terms energy: -150.216544 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -547.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.877060 (E_RNA) where: Base-Base interactions energy: -408.479 where: short stacking energy: -154.706 Base-Backbone interact. energy: -0.198 local terms energy: -140.926143 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -535.018975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948749 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.600 local terms energy: -132.875527 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -555.567715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.567715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.213461 (E_RNA) where: Base-Base interactions energy: -416.734 where: short stacking energy: -153.127 Base-Backbone interact. energy: 5.167 local terms energy: -145.619425 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -521.216042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.216042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.409739 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.059 local terms energy: -127.322751 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -537.973298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.973298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799750 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -151.269 Base-Backbone interact. energy: 1.653 local terms energy: -144.818623 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -40.184 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -505.616789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.616789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.341256 (E_RNA) where: Base-Base interactions energy: -382.065 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.555 local terms energy: -123.721153 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -38.973 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: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -498.258813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.258813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.367901 (E_RNA) where: Base-Base interactions energy: -373.040 where: short stacking energy: -130.317 Base-Backbone interact. energy: -0.006 local terms energy: -128.322155 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 3.109 (S_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: 326 Temperature: 0.900000 Total energy: -611.329535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.631354 (E_RNA) where: Base-Base interactions energy: -443.255 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.156 local terms energy: -169.854136 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -596.942084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.249296 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.014 local terms energy: -157.746870 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -49.703 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: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -599.341464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.341464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.398774 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.292 local terms energy: -162.936954 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.352 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -551.213970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.213970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674900 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -150.975 Base-Backbone interact. energy: 0.610 local terms energy: -146.305378 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -554.613339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.613339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.192113 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.499 local terms energy: -135.628575 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -520.788721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.788721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.033442 (E_RNA) where: Base-Base interactions energy: -385.891 where: short stacking energy: -145.521 Base-Backbone interact. energy: -0.267 local terms energy: -135.875355 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -542.916371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.916371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.501202 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.190 local terms energy: -141.421280 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -512.736663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.736663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.926736 (E_RNA) where: Base-Base interactions energy: -377.448 where: short stacking energy: -138.735 Base-Backbone interact. energy: 4.428 local terms energy: -140.906145 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 1.190 (S_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: 326 Temperature: 1.300000 Total energy: -512.281498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.769551 (E_RNA) where: Base-Base interactions energy: -378.296 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.433 local terms energy: -134.039935 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -40.369 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -516.882008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.882008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.254047 (E_RNA) where: Base-Base interactions energy: -378.977 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.547 local terms energy: -137.729637 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.828 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: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -611.028104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.028104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.147537 (E_RNA) where: Base-Base interactions energy: -450.842 where: short stacking energy: -175.061 Base-Backbone interact. energy: -0.198 local terms energy: -160.817526 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -606.830306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.830306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424076 (E_RNA) where: Base-Base interactions energy: -446.188 where: short stacking energy: -175.969 Base-Backbone interact. energy: -0.122 local terms energy: -161.113680 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.212 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -594.298216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.298216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000205 (E_RNA) where: Base-Base interactions energy: -431.145 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.010 local terms energy: -163.845160 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.028 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -564.385533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.385533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.298247 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -157.530 Base-Backbone interact. energy: 2.114 local terms energy: -148.981271 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -557.473920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.473920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.778110 (E_RNA) where: Base-Base interactions energy: -413.155 where: short stacking energy: -154.982 Base-Backbone interact. energy: 0.771 local terms energy: -146.250782 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -552.558120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.213850 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -153.422 Base-Backbone interact. energy: 0.525 local terms energy: -137.194888 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -40.133 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -519.607908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.045939 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -146.966 Base-Backbone interact. energy: 0.245 local terms energy: -131.283358 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.438 (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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -512.413683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.413683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.868222 (E_RNA) where: Base-Base interactions energy: -383.077 where: short stacking energy: -135.326 Base-Backbone interact. energy: 3.016 local terms energy: -132.807633 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -37.936 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -508.691776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.691776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.600320 (E_RNA) where: Base-Base interactions energy: -389.750 where: short stacking energy: -139.062 Base-Backbone interact. energy: 5.717 local terms energy: -125.731195 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -496.333768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.764735 (E_RNA) where: Base-Base interactions energy: -369.564 where: short stacking energy: -137.120 Base-Backbone interact. energy: 0.423 local terms energy: -128.623532 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -611.397269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.397269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.419033 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.316 local terms energy: -166.621116 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -605.040504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.040504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.307450 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.046 local terms energy: -160.541345 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.565 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -595.467371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.667819 (E_RNA) where: Base-Base interactions energy: -436.379 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.000 local terms energy: -159.321055 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -563.611056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.611056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.758092 (E_RNA) where: Base-Base interactions energy: -421.909 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.379 local terms energy: -142.495041 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -547.527403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.527403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.962678 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -151.227 Base-Backbone interact. energy: 0.069 local terms energy: -135.053810 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -39.583 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: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -541.000486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.922348 (E_RNA) where: Base-Base interactions energy: -402.214 where: short stacking energy: -147.286 Base-Backbone interact. energy: 0.461 local terms energy: -140.168474 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.843 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -525.919248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.534320 (E_RNA) where: Base-Base interactions energy: -398.476 where: short stacking energy: -149.642 Base-Backbone interact. energy: 2.891 local terms energy: -131.949543 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -38.183 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: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -498.908881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.106249 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.217 local terms energy: -118.363847 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -37.362 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -491.511630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.511630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.415272 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -130.827 Base-Backbone interact. energy: 0.409 local terms energy: -118.540458 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -496.119213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.119213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.701429 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.330 local terms energy: -124.132990 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -604.887087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.887087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087518 (E_RNA) where: Base-Base interactions energy: -455.543 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.001 local terms energy: -149.543943 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -51.077 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -605.824901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.824901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.864055 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.003 local terms energy: -162.228770 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -593.306914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.729724 (E_RNA) where: Base-Base interactions energy: -436.245 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.003 local terms energy: -157.760906 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -564.299011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574257 (E_RNA) where: Base-Base interactions energy: -416.344 where: short stacking energy: -150.371 Base-Backbone interact. energy: 0.231 local terms energy: -148.461459 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -537.450395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.450395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043805 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -147.649 Base-Backbone interact. energy: 1.003 local terms energy: -126.266372 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -36.952 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -527.484012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.484012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088912 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -147.584 Base-Backbone interact. energy: 0.514 local terms energy: -133.702324 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 3.605 (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: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -526.745597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.745597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.445450 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -145.066 Base-Backbone interact. energy: -1.146 local terms energy: -136.802236 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -516.764828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.764828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.121753 (E_RNA) where: Base-Base interactions energy: -386.867 where: short stacking energy: -145.212 Base-Backbone interact. energy: 3.833 local terms energy: -134.087450 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -480.382056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.382056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.709484 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -137.762 Base-Backbone interact. energy: -0.394 local terms energy: -118.860095 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.410 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -496.046517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.046517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.523405 (E_RNA) where: Base-Base interactions energy: -384.205 where: short stacking energy: -135.448 Base-Backbone interact. energy: -0.594 local terms energy: -116.724172 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -611.035607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.035607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.319387 (E_RNA) where: Base-Base interactions energy: -447.973 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.042 local terms energy: -163.600553 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -600.646319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.646319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136745 (E_RNA) where: Base-Base interactions energy: -437.170 where: short stacking energy: -164.986 Base-Backbone interact. energy: 0.469 local terms energy: -164.612096 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -598.281391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.281391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.752252 (E_RNA) where: Base-Base interactions energy: -443.347 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.002 local terms energy: -155.419372 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.471 (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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -561.796876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182787 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -155.605 Base-Backbone interact. energy: 2.111 local terms energy: -152.034573 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -538.662568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.662568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.471107 (E_RNA) where: Base-Base interactions energy: -397.309 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.276 local terms energy: -142.885519 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -546.821677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.821677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439213 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -145.921 Base-Backbone interact. energy: 0.539 local terms energy: -140.714764 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -523.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.663269 (E_RNA) where: Base-Base interactions energy: -390.238 where: short stacking energy: -144.246 Base-Backbone interact. energy: -0.041 local terms energy: -135.384395 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -514.399067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.399067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361062 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -146.857 Base-Backbone interact. energy: 2.370 local terms energy: -131.822648 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -496.603120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.603120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.361961 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -131.689 Base-Backbone interact. energy: -0.395 local terms energy: -133.877982 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -476.796393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.796393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.765726 (E_RNA) where: Base-Base interactions energy: -351.460 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.919 local terms energy: -128.387229 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.974 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -618.069452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.069452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.351501 (E_RNA) where: Base-Base interactions energy: -450.008 where: short stacking energy: -175.451 Base-Backbone interact. energy: -0.122 local terms energy: -168.337517 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -608.473932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.709794 (E_RNA) where: Base-Base interactions energy: -438.327 where: short stacking energy: -163.976 Base-Backbone interact. energy: 0.607 local terms energy: -170.990261 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -51.133 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -597.169802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387136 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.001 local terms energy: -163.477646 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.376 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -547.390609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.390609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.886383 (E_RNA) where: Base-Base interactions energy: -406.091 where: short stacking energy: -144.798 Base-Backbone interact. energy: 0.913 local terms energy: -143.152273 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -550.860455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.860455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514943 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -152.553 Base-Backbone interact. energy: -1.816 local terms energy: -133.859045 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -531.561141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.561141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.377755 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -152.199 Base-Backbone interact. energy: 1.310 local terms energy: -132.633281 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -534.537765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.537765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.771041 (E_RNA) where: Base-Base interactions energy: -389.582 where: short stacking energy: -146.911 Base-Backbone interact. energy: 1.132 local terms energy: -148.320936 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -520.050679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.050679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.280847 (E_RNA) where: Base-Base interactions energy: -392.084 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.449 local terms energy: -130.747096 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -34.682 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: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -501.035066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.035066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.479508 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -138.559 Base-Backbone interact. energy: 0.921 local terms energy: -124.650660 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -472.648668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.648668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.510338 (E_RNA) where: Base-Base interactions energy: -352.814 where: short stacking energy: -132.542 Base-Backbone interact. energy: -0.669 local terms energy: -123.028146 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 3.862 (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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.293931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.293931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.567614 (E_RNA) where: Base-Base interactions energy: -443.163 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.229 local terms energy: -164.174991 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -608.569108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.569108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.994175 (E_RNA) where: Base-Base interactions energy: -449.388 where: short stacking energy: -173.704 Base-Backbone interact. energy: -1.161 local terms energy: -158.444746 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -50.032 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -606.510571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.510571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.660772 (E_RNA) where: Base-Base interactions energy: -444.374 where: short stacking energy: -171.243 Base-Backbone interact. energy: -0.024 local terms energy: -162.262509 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -52.050 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -542.854750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153800 (E_RNA) where: Base-Base interactions energy: -409.405 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.404 local terms energy: -133.345278 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -40.723 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -546.977519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.492788 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -152.489 Base-Backbone interact. energy: 0.532 local terms energy: -135.905361 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -41.318 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -530.837660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.837660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.395263 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -147.656 Base-Backbone interact. energy: -0.344 local terms energy: -132.584760 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -33.103 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -522.871514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.871514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459789 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.785 local terms energy: -132.664212 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -526.902804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.902804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.346081 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -146.009 Base-Backbone interact. energy: 1.563 local terms energy: -126.920312 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -38.890 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -458.048146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.048146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.357413 (E_RNA) where: Base-Base interactions energy: -349.797 where: short stacking energy: -128.950 Base-Backbone interact. energy: 3.349 local terms energy: -115.910229 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -497.907337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.907337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.609294 (E_RNA) where: Base-Base interactions energy: -376.186 where: short stacking energy: -130.804 Base-Backbone interact. energy: 1.101 local terms energy: -124.566302 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -604.189770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.563424 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.175 local terms energy: -162.878007 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -606.382318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.466608 (E_RNA) where: Base-Base interactions energy: -449.684 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.013 local terms energy: -156.932736 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -609.254867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.254867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.804254 (E_RNA) where: Base-Base interactions energy: -432.086 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.042 local terms energy: -177.676417 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -52.921 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -576.025453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.025453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.108498 (E_RNA) where: Base-Base interactions energy: -436.266 where: short stacking energy: -158.742 Base-Backbone interact. energy: 2.229 local terms energy: -142.231964 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -532.070543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.070543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.342448 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -142.298 Base-Backbone interact. energy: 0.658 local terms energy: -134.207900 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 2.272 (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: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -520.249661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.249661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.613544 (E_RNA) where: Base-Base interactions energy: -391.294 where: short stacking energy: -141.580 Base-Backbone interact. energy: 1.091 local terms energy: -134.296558 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -515.903893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.903893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.004821 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.317 local terms energy: -122.533472 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 1.101 (S_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: 333 Temperature: 1.250000 Total energy: -532.066986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.066986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.482401 (E_RNA) where: Base-Base interactions energy: -395.651 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.355 local terms energy: -136.477103 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -38.410 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -483.994481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.994481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.626975 (E_RNA) where: Base-Base interactions energy: -369.671 where: short stacking energy: -140.735 Base-Backbone interact. energy: 2.330 local terms energy: -118.730840 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -492.150368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.150368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074135 (E_RNA) where: Base-Base interactions energy: -386.849 where: short stacking energy: -142.973 Base-Backbone interact. energy: 2.314 local terms energy: -110.795392 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -610.846330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.846330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.265798 (E_RNA) where: Base-Base interactions energy: -451.614 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.000 local terms energy: -159.651234 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -52.285 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -609.616550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.768292 (E_RNA) where: Base-Base interactions energy: -442.331 where: short stacking energy: -168.511 Base-Backbone interact. energy: -0.004 local terms energy: -167.433492 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -49.913 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: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -596.934767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226051 (E_RNA) where: Base-Base interactions energy: -438.550 where: short stacking energy: -162.845 Base-Backbone interact. energy: -0.009 local terms energy: -158.666799 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -561.704236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.704236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.066899 (E_RNA) where: Base-Base interactions energy: -420.218 where: short stacking energy: -151.785 Base-Backbone interact. energy: 1.181 local terms energy: -143.029595 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -523.592066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.592066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113135 (E_RNA) where: Base-Base interactions energy: -395.395 where: short stacking energy: -144.822 Base-Backbone interact. energy: 3.239 local terms energy: -133.319059 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -530.142997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.142997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.468430 (E_RNA) where: Base-Base interactions energy: -389.093 where: short stacking energy: -138.240 Base-Backbone interact. energy: 0.042 local terms energy: -142.784580 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -549.369060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.369060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.473957 (E_RNA) where: Base-Base interactions energy: -410.308 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.156 local terms energy: -140.009638 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -41.529 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -512.218181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.311744 (E_RNA) where: Base-Base interactions energy: -381.383 where: short stacking energy: -139.891 Base-Backbone interact. energy: -0.620 local terms energy: -134.745584 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -504.326592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.367241 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -130.759 Base-Backbone interact. energy: -0.196 local terms energy: -138.720659 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -39.253 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: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -490.767523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.767523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807930 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.924 local terms energy: -125.742321 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -610.740579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.740579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.940122 (E_RNA) where: Base-Base interactions energy: -444.048 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.001 local terms energy: -166.891274 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.059 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -604.102795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.786355 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.293 local terms energy: -166.774724 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.942 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: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -592.151693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.151693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.320892 (E_RNA) where: Base-Base interactions energy: -433.448 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.010 local terms energy: -158.862647 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -569.220500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595730 (E_RNA) where: Base-Base interactions energy: -422.564 where: short stacking energy: -152.075 Base-Backbone interact. energy: -0.910 local terms energy: -146.121800 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -42.589 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -531.528947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.528947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.358143 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -139.635 Base-Backbone interact. energy: -0.369 local terms energy: -143.647225 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -538.608834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.356244 (E_RNA) where: Base-Base interactions energy: -392.305 where: short stacking energy: -152.769 Base-Backbone interact. energy: 0.357 local terms energy: -147.408426 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -519.380172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.678632 (E_RNA) where: Base-Base interactions energy: -381.460 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.726 local terms energy: -139.492225 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -41.215 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -520.526160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.526160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.800524 (E_RNA) where: Base-Base interactions energy: -389.000 where: short stacking energy: -141.761 Base-Backbone interact. energy: 0.725 local terms energy: -134.071795 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -498.857345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.857345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.499617 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -142.784 Base-Backbone interact. energy: 1.621 local terms energy: -126.161022 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -495.504500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.504500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.329309 (E_RNA) where: Base-Base interactions energy: -364.599 where: short stacking energy: -126.767 Base-Backbone interact. energy: 0.647 local terms energy: -133.376946 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -607.200032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.200032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.413598 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -167.899 Base-Backbone interact. energy: -0.001 local terms energy: -169.657410 where: bonds (distance) C4'-P energy: -30.371 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -50.007 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: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -610.953244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.953244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.210006 (E_RNA) where: Base-Base interactions energy: -441.400 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.172 local terms energy: -169.637736 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -605.751886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.751886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.244884 (E_RNA) where: Base-Base interactions energy: -444.981 where: short stacking energy: -169.587 Base-Backbone interact. energy: -0.007 local terms energy: -161.257176 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.811 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: 4, replica: 3 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -565.139626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.139626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.300874 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.347 local terms energy: -144.921623 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -41.654 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: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -538.549008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.549008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.986820 (E_RNA) where: Base-Base interactions energy: -398.055 where: short stacking energy: -145.490 Base-Backbone interact. energy: 0.675 local terms energy: -143.543354 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -542.581309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895272 (E_RNA) where: Base-Base interactions energy: -403.950 where: short stacking energy: -141.793 Base-Backbone interact. energy: -1.416 local terms energy: -137.530037 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -38.863 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: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -519.895255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.895255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668834 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -143.139 Base-Backbone interact. energy: 1.246 local terms energy: -123.500133 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -504.239264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.239264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.433604 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -134.828 Base-Backbone interact. energy: 1.641 local terms energy: -133.144568 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 2.194 (S_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: -493.939416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.067645 (E_RNA) where: Base-Base interactions energy: -384.304 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.626 local terms energy: -114.528462 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -479.473658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.473658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.909185 (E_RNA) where: Base-Base interactions energy: -369.044 where: short stacking energy: -146.369 Base-Backbone interact. energy: -0.338 local terms energy: -115.526882 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -612.266574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.266574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.685616 (E_RNA) where: Base-Base interactions energy: -444.760 where: short stacking energy: -173.394 Base-Backbone interact. energy: -0.412 local terms energy: -167.532604 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -36.333 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -603.682086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.682086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.796874 (E_RNA) where: Base-Base interactions energy: -442.891 where: short stacking energy: -172.291 Base-Backbone interact. energy: 0.227 local terms energy: -161.132377 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -48.621 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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -598.445776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.445776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.807874 (E_RNA) where: Base-Base interactions energy: -440.711 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.016 local terms energy: -158.080342 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.769 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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -573.060876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.060876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653955 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -155.416 Base-Backbone interact. energy: -1.202 local terms energy: -162.512443 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -41.809 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -529.941660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.941660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682795 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -145.466 Base-Backbone interact. energy: -0.271 local terms energy: -141.277173 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.189 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -533.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.249224 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -152.121 Base-Backbone interact. energy: 1.402 local terms energy: -130.433111 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.080 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: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -521.114597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.494640 (E_RNA) where: Base-Base interactions energy: -391.771 where: short stacking energy: -141.316 Base-Backbone interact. energy: 1.969 local terms energy: -133.961447 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -38.153 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -523.545697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.545697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.283677 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.541 local terms energy: -131.800840 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -493.993676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.993676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.921354 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.303 local terms energy: -111.878345 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -38.325 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -491.747573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.747573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.752619 (E_RNA) where: Base-Base interactions energy: -365.721 where: short stacking energy: -137.407 Base-Backbone interact. energy: -0.453 local terms energy: -128.723244 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -611.893347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.893347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.144057 (E_RNA) where: Base-Base interactions energy: -444.662 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.413 local terms energy: -168.203351 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -597.537985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.537985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666706 (E_RNA) where: Base-Base interactions energy: -441.088 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.000 local terms energy: -160.458348 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.881 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -597.728788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.728788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.005184 (E_RNA) where: Base-Base interactions energy: -441.559 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.002 local terms energy: -156.444897 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -52.063 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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -562.466611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.466611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.012890 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -154.288 Base-Backbone interact. energy: 0.859 local terms energy: -145.254577 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -559.504421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.504421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.722843 (E_RNA) where: Base-Base interactions energy: -418.916 where: short stacking energy: -154.670 Base-Backbone interact. energy: 1.111 local terms energy: -141.918400 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -37.470 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -529.211466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.034663 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -145.290 Base-Backbone interact. energy: 0.035 local terms energy: -141.689189 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -35.534 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: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -527.281006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.281006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.439299 (E_RNA) where: Base-Base interactions energy: -405.542 where: short stacking energy: -145.024 Base-Backbone interact. energy: 1.097 local terms energy: -124.993530 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 2.158 (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: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -522.594969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.594969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.020626 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -145.603 Base-Backbone interact. energy: 0.772 local terms energy: -140.622646 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -521.282286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.282286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.348566 (E_RNA) where: Base-Base interactions energy: -384.105 where: short stacking energy: -145.597 Base-Backbone interact. energy: -2.645 local terms energy: -136.598507 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -495.421880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.421880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.160025 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -143.605 Base-Backbone interact. energy: 1.680 local terms energy: -120.121895 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -624.412114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.412114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.933752 (E_RNA) where: Base-Base interactions energy: -448.153 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.003 local terms energy: -176.923300 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -604.572014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.572014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.870446 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -171.216 Base-Backbone interact. energy: -0.002 local terms energy: -160.514318 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -593.605083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.814420 (E_RNA) where: Base-Base interactions energy: -439.450 where: short stacking energy: -172.783 Base-Backbone interact. energy: -0.002 local terms energy: -155.247944 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -562.764928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.764928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.431582 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -151.575 Base-Backbone interact. energy: 1.392 local terms energy: -149.977320 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -40.353 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -556.924590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.924590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311831 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -155.603 Base-Backbone interact. energy: 1.642 local terms energy: -148.076168 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -536.889276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.889276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.318077 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -142.937 Base-Backbone interact. energy: 0.890 local terms energy: -139.544657 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -524.739594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.739594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.294968 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -149.480 Base-Backbone interact. energy: 0.390 local terms energy: -128.707386 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -519.667728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.654502 (E_RNA) where: Base-Base interactions energy: -384.336 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.824 local terms energy: -138.799483 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -38.914 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -506.219207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.219207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.592400 (E_RNA) where: Base-Base interactions energy: -374.544 where: short stacking energy: -131.682 Base-Backbone interact. energy: -0.277 local terms energy: -132.771012 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. 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: -490.967938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.967938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.812748 (E_RNA) where: Base-Base interactions energy: -360.993 where: short stacking energy: -137.589 Base-Backbone interact. energy: -0.258 local terms energy: -134.396492 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.220268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.597372 (E_RNA) where: Base-Base interactions energy: -441.140 where: short stacking energy: -170.514 Base-Backbone interact. energy: -0.041 local terms energy: -167.415904 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -49.971 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: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -609.096171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.270021 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -172.350 Base-Backbone interact. energy: -0.005 local terms energy: -166.276818 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.035420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376635 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.334 local terms energy: -155.985889 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -46.923 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -569.121906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.121906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411194 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.559 local terms energy: -148.136105 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.898 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: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -548.054220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.054220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.660808 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.558 local terms energy: -144.609671 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -41.228 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -537.594577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293523 (E_RNA) where: Base-Base interactions energy: -398.809 where: short stacking energy: -147.707 Base-Backbone interact. energy: -1.072 local terms energy: -139.411979 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -42.095 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: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -517.658916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.658916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.431764 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.907 local terms energy: -132.728009 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -512.560875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.560875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.699748 (E_RNA) where: Base-Base interactions energy: -395.019 where: short stacking energy: -135.236 Base-Backbone interact. energy: 0.246 local terms energy: -118.926136 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -35.281 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: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -491.091142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.091142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.304508 (E_RNA) where: Base-Base interactions energy: -372.552 where: short stacking energy: -144.370 Base-Backbone interact. energy: 1.402 local terms energy: -122.153892 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -35.921 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -482.466970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.466970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.529788 (E_RNA) where: Base-Base interactions energy: -363.580 where: short stacking energy: -132.862 Base-Backbone interact. energy: -0.119 local terms energy: -120.990393 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -38.165 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -610.417600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.417600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.539328 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.814 local terms energy: -171.198588 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.561 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: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.264144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.264144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.621449 (E_RNA) where: Base-Base interactions energy: -437.099 where: short stacking energy: -165.592 Base-Backbone interact. energy: -0.285 local terms energy: -162.260592 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -604.895627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.895627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.233147 (E_RNA) where: Base-Base interactions energy: -448.019 where: short stacking energy: -170.334 Base-Backbone interact. energy: -0.001 local terms energy: -157.213142 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -48.288 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -563.445620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122612 (E_RNA) where: Base-Base interactions energy: -417.473 where: short stacking energy: -149.318 Base-Backbone interact. energy: 1.938 local terms energy: -148.586851 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -39.675 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -551.796654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.796654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.149429 (E_RNA) where: Base-Base interactions energy: -421.625 where: short stacking energy: -153.474 Base-Backbone interact. energy: 0.297 local terms energy: -130.820967 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -538.428190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.797531 (E_RNA) where: Base-Base interactions energy: -397.787 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.245 local terms energy: -140.766443 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -39.461 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -541.087938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673850 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -145.322 Base-Backbone interact. energy: 0.217 local terms energy: -146.321873 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -40.147 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -516.784638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.784638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.227713 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -140.036 Base-Backbone interact. energy: 0.569 local terms energy: -136.745712 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -38.662 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -485.836182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.836182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.409738 (E_RNA) where: Base-Base interactions energy: -364.159 where: short stacking energy: -136.935 Base-Backbone interact. energy: 0.971 local terms energy: -126.222164 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -33.197 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -462.928053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.928053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.704924 (E_RNA) where: Base-Base interactions energy: -340.897 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.188 local terms energy: -135.193289 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 12.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -604.584508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.584508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.900598 (E_RNA) where: Base-Base interactions energy: -442.924 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.002 local terms energy: -161.974200 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -600.468606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167993 (E_RNA) where: Base-Base interactions energy: -441.244 where: short stacking energy: -162.926 Base-Backbone interact. energy: -0.006 local terms energy: -159.930854 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -596.415741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.415741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.514687 (E_RNA) where: Base-Base interactions energy: -438.514 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.002 local terms energy: -157.998125 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -539.439731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.439731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.608801 (E_RNA) where: Base-Base interactions energy: -400.880 where: short stacking energy: -147.468 Base-Backbone interact. energy: 0.254 local terms energy: -142.294745 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -572.201671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.822214 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -160.703 Base-Backbone interact. energy: 0.790 local terms energy: -151.634961 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -41.300 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: 6, replica: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -539.500572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.500572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469260 (E_RNA) where: Base-Base interactions energy: -413.251 where: short stacking energy: -148.480 Base-Backbone interact. energy: 1.910 local terms energy: -130.128382 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -538.128396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.675100 (E_RNA) where: Base-Base interactions energy: -409.163 where: short stacking energy: -143.083 Base-Backbone interact. energy: 5.266 local terms energy: -135.681550 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -515.849420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.849420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.438842 (E_RNA) where: Base-Base interactions energy: -381.749 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.710 local terms energy: -135.980092 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -487.289082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.289082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.990423 (E_RNA) where: Base-Base interactions energy: -366.584 where: short stacking energy: -135.606 Base-Backbone interact. energy: 0.159 local terms energy: -124.565810 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 3.701 (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: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -442.244867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.244867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.030985 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.196 local terms energy: -125.211488 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -609.412023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.412023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.085715 (E_RNA) where: Base-Base interactions energy: -445.433 where: short stacking energy: -167.224 Base-Backbone interact. energy: -0.219 local terms energy: -164.433562 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -600.273746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.273746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842726 (E_RNA) where: Base-Base interactions energy: -444.129 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.009 local terms energy: -156.795151 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -604.246256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.246256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.515088 (E_RNA) where: Base-Base interactions energy: -441.828 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.044 local terms energy: -162.642910 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -51.279 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -568.714080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.236494 (E_RNA) where: Base-Base interactions energy: -422.304 where: short stacking energy: -153.348 Base-Backbone interact. energy: -0.200 local terms energy: -146.732115 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -542.545556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.349661 (E_RNA) where: Base-Base interactions energy: -400.866 where: short stacking energy: -140.191 Base-Backbone interact. energy: 1.233 local terms energy: -143.716038 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -39.594 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -550.305134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974701 (E_RNA) where: Base-Base interactions energy: -412.238 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.791 local terms energy: -140.631907 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -41.538 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -530.984455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.984455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.718573 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -146.005 Base-Backbone interact. energy: -1.083 local terms energy: -142.258397 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -40.210 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -523.894368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.950546 (E_RNA) where: Base-Base interactions energy: -391.944 where: short stacking energy: -135.157 Base-Backbone interact. energy: 0.088 local terms energy: -133.094438 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -38.153 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -484.432835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.432835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.951783 (E_RNA) where: Base-Base interactions energy: -362.198 where: short stacking energy: -127.910 Base-Backbone interact. energy: -0.134 local terms energy: -124.619443 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -33.644 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: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -461.331691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.331691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.611746 (E_RNA) where: Base-Base interactions energy: -343.821 where: short stacking energy: -128.278 Base-Backbone interact. energy: 1.036 local terms energy: -124.661721 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -608.316171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.316171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.691548 (E_RNA) where: Base-Base interactions energy: -446.215 where: short stacking energy: -171.835 Base-Backbone interact. energy: -0.013 local terms energy: -162.463760 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -49.023 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: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -594.247036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.247036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.462397 (E_RNA) where: Base-Base interactions energy: -447.333 where: short stacking energy: -171.713 Base-Backbone interact. energy: 0.453 local terms energy: -147.938331 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -598.995863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.995863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.067712 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -164.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.865976 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -567.636836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.869235 (E_RNA) where: Base-Base interactions energy: -424.570 where: short stacking energy: -155.054 Base-Backbone interact. energy: 2.923 local terms energy: -146.221526 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -554.318522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.318522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.611407 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -150.124 Base-Backbone interact. energy: 1.080 local terms energy: -140.659914 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -39.672 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -541.992983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.005231 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -145.589 Base-Backbone interact. energy: 3.322 local terms energy: -151.298103 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -37.767 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: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -545.552783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.552783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514915 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.347 local terms energy: -141.242499 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -519.000644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.000644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.999642 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -139.400 Base-Backbone interact. energy: 1.287 local terms energy: -126.823499 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -488.738434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.738434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.570877 (E_RNA) where: Base-Base interactions energy: -364.922 where: short stacking energy: -138.869 Base-Backbone interact. energy: -0.501 local terms energy: -128.147611 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 4.832 (S_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: 344 Temperature: 1.350000 Total energy: -447.162726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.162726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.750975 (E_RNA) where: Base-Base interactions energy: -339.861 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.301 local terms energy: -116.518220 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -606.132798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.132798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.304215 (E_RNA) where: Base-Base interactions energy: -451.897 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.001 local terms energy: -154.424385 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -594.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956206 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.006 local terms energy: -164.941111 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -582.821899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.821899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073499 (E_RNA) where: Base-Base interactions energy: -430.092 where: short stacking energy: -165.742 Base-Backbone interact. energy: -0.005 local terms energy: -157.828106 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -566.388694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722190 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.607 local terms energy: -149.364578 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -560.314755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.314755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837765 (E_RNA) where: Base-Base interactions energy: -418.686 where: short stacking energy: -156.628 Base-Backbone interact. energy: 1.163 local terms energy: -143.314826 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -40.982 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -534.239413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.239413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418862 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -153.810 Base-Backbone interact. energy: 1.426 local terms energy: -125.162258 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -43.023 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -553.204309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.204309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.689287 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.991 local terms energy: -130.672544 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -41.159 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -470.363573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.363573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.353338 (E_RNA) where: Base-Base interactions energy: -357.442 where: short stacking energy: -136.473 Base-Backbone interact. energy: -0.507 local terms energy: -116.404205 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -33.552 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -497.769295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.769295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.754603 (E_RNA) where: Base-Base interactions energy: -368.771 where: short stacking energy: -132.275 Base-Backbone interact. energy: -1.367 local terms energy: -131.616611 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -39.650 Dist. restrs. and SS energy: 3.985 (S_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: 345 Temperature: 1.350000 Total energy: -525.478797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.478797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.715404 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.161 local terms energy: -131.596850 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -606.288360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.288360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.789709 (E_RNA) where: Base-Base interactions energy: -444.635 where: short stacking energy: -169.418 Base-Backbone interact. energy: -0.042 local terms energy: -163.491149 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -610.003082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.003082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282454 (E_RNA) where: Base-Base interactions energy: -450.251 where: short stacking energy: -172.442 Base-Backbone interact. energy: -0.127 local terms energy: -160.725920 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -590.118831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.734919 (E_RNA) where: Base-Base interactions energy: -437.413 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.010 local terms energy: -153.311678 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -48.744 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: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -564.946847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251668 (E_RNA) where: Base-Base interactions energy: -425.510 where: short stacking energy: -151.095 Base-Backbone interact. energy: 4.831 local terms energy: -144.572410 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -40.354 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -549.366067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.366067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578386 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -153.765 Base-Backbone interact. energy: 3.133 local terms energy: -131.061608 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -530.912434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.912434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.968267 (E_RNA) where: Base-Base interactions energy: -385.510 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.033 local terms energy: -151.256463 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -552.887468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.887468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.112175 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -154.365 Base-Backbone interact. energy: 0.474 local terms energy: -139.695971 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -42.805 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: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -476.940089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.940089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.768835 (E_RNA) where: Base-Base interactions energy: -356.190 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.743 local terms energy: -130.192619 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 7.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -556.189289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342889 (E_RNA) where: Base-Base interactions energy: -420.570 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.012 local terms energy: -136.437446 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.154 (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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -483.988668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.988668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.633996 (E_RNA) where: Base-Base interactions energy: -375.505 where: short stacking energy: -128.460 Base-Backbone interact. energy: 0.259 local terms energy: -113.387932 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -613.737906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.737906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.105827 (E_RNA) where: Base-Base interactions energy: -448.635 where: short stacking energy: -173.128 Base-Backbone interact. energy: -0.001 local terms energy: -165.470311 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -611.256850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.256850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.507206 (E_RNA) where: Base-Base interactions energy: -448.738 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.044 local terms energy: -163.634516 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -582.887037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.207784 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.187 local terms energy: -158.781559 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -563.556475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.066508 (E_RNA) where: Base-Base interactions energy: -419.964 where: short stacking energy: -150.690 Base-Backbone interact. energy: 0.587 local terms energy: -144.689004 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -41.254 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: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -553.393465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.393465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.292415 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -156.751 Base-Backbone interact. energy: 1.888 local terms energy: -141.794216 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -539.387606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.387606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830951 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -155.779 Base-Backbone interact. energy: 1.270 local terms energy: -119.300969 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -11.131 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -41.808 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: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -524.033820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.033820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.969592 (E_RNA) where: Base-Base interactions energy: -383.679 where: short stacking energy: -135.495 Base-Backbone interact. energy: -1.156 local terms energy: -144.260700 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -558.320363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.320363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.590690 (E_RNA) where: Base-Base interactions energy: -420.916 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.316 local terms energy: -137.357819 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -44.167 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: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -498.166674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.375187 (E_RNA) where: Base-Base interactions energy: -368.909 where: short stacking energy: -130.360 Base-Backbone interact. energy: -3.747 local terms energy: -129.719860 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -494.438576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.438576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.178376 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -132.199 Base-Backbone interact. energy: -0.659 local terms energy: -123.527935 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.077 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -617.133283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.133283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.270036 (E_RNA) where: Base-Base interactions energy: -447.757 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.003 local terms energy: -170.013063 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -602.372794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.372794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.514925 (E_RNA) where: Base-Base interactions energy: -436.026 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.003 local terms energy: -166.485821 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -50.916 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: 348 Temperature: 1.000000 Total energy: -598.221141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.221141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361008 (E_RNA) where: Base-Base interactions energy: -434.228 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.296 local terms energy: -163.836630 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -49.244 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -569.145079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.145079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.386755 (E_RNA) where: Base-Base interactions energy: -430.287 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.599 local terms energy: -138.501111 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -560.506202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.506202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.681941 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.379 local terms energy: -141.678639 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -40.773 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: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -549.794427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.794427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.467136 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -155.909 Base-Backbone interact. energy: 0.190 local terms energy: -136.914308 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -575.962478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.962478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.151564 (E_RNA) where: Base-Base interactions energy: -435.808 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.003 local terms energy: -140.340746 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -48.384 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: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -529.447932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.447932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.500746 (E_RNA) where: Base-Base interactions energy: -395.831 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.328 local terms energy: -134.350425 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -493.113403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.113403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.411396 (E_RNA) where: Base-Base interactions energy: -361.548 where: short stacking energy: -124.267 Base-Backbone interact. energy: 2.902 local terms energy: -136.765255 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -39.499 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -493.986550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.986550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.199179 (E_RNA) where: Base-Base interactions energy: -375.650 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.038 local terms energy: -122.511508 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -28.559 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -615.663526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.663526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.915700 (E_RNA) where: Base-Base interactions energy: -445.685 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.002 local terms energy: -170.891351 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -28.213 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: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -601.081560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.189117 (E_RNA) where: Base-Base interactions energy: -448.393 where: short stacking energy: -172.506 Base-Backbone interact. energy: -0.004 local terms energy: -153.104641 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -594.967320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.967320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.443624 (E_RNA) where: Base-Base interactions energy: -436.286 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.012 local terms energy: -159.146164 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.410 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -564.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.508511 (E_RNA) where: Base-Base interactions energy: -419.979 where: short stacking energy: -151.910 Base-Backbone interact. energy: 0.760 local terms energy: -145.289284 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -42.162 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: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -557.608477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.608477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.128379 (E_RNA) where: Base-Base interactions energy: -412.062 where: short stacking energy: -159.388 Base-Backbone interact. energy: 1.777 local terms energy: -147.842729 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -39.316 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: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -583.607098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935061 (E_RNA) where: Base-Base interactions energy: -429.722 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.000 local terms energy: -154.212186 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.909 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: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -532.751337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.751337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.439242 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.129 local terms energy: -130.904115 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.888 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: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -512.265893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.265893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.349390 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -139.517 Base-Backbone interact. energy: -1.438 local terms energy: -131.877968 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -495.042487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.042487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.217589 (E_RNA) where: Base-Base interactions energy: -383.957 where: short stacking energy: -136.845 Base-Backbone interact. energy: 1.340 local terms energy: -118.600325 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -494.183979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.183979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.922126 (E_RNA) where: Base-Base interactions energy: -371.804 where: short stacking energy: -128.959 Base-Backbone interact. energy: 2.091 local terms energy: -125.208330 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -34.828 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: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -614.326426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.326426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.414169 (E_RNA) where: Base-Base interactions energy: -445.445 where: short stacking energy: -167.994 Base-Backbone interact. energy: -0.041 local terms energy: -168.927733 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -36.410 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -50.705 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: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -609.899412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.899412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.958706 (E_RNA) where: Base-Base interactions energy: -444.398 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.289 local terms energy: -165.271729 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -604.963009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101816 (E_RNA) where: Base-Base interactions energy: -444.026 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.017 local terms energy: -161.428985 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -565.250046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.250046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730238 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -158.073 Base-Backbone interact. energy: 2.145 local terms energy: -140.894910 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -41.606 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -573.422285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532423 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.005 local terms energy: -155.580448 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -547.009752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.009752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.494310 (E_RNA) where: Base-Base interactions energy: -410.314 where: short stacking energy: -154.176 Base-Backbone interact. energy: 0.680 local terms energy: -137.860542 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -41.920 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -525.200875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.200875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.888425 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -143.848 Base-Backbone interact. energy: 1.002 local terms energy: -138.703308 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -517.855512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.855512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.049459 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.767 local terms energy: -138.648589 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 1.194 (S_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: 350 Temperature: 1.300000 Total energy: -490.780445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.780445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181442 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -122.722 Base-Backbone interact. energy: -0.508 local terms energy: -127.629992 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -38.423 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -478.070628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.070628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.295887 (E_RNA) where: Base-Base interactions energy: -361.018 where: short stacking energy: -133.089 Base-Backbone interact. energy: -0.025 local terms energy: -119.252407 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -615.086092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.086092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.215396 (E_RNA) where: Base-Base interactions energy: -451.258 where: short stacking energy: -174.791 Base-Backbone interact. energy: -0.334 local terms energy: -163.623184 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.881 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -601.852956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.300618 (E_RNA) where: Base-Base interactions energy: -439.507 where: short stacking energy: -163.005 Base-Backbone interact. energy: -1.093 local terms energy: -162.484400 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -593.891436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.106913 (E_RNA) where: Base-Base interactions energy: -444.145 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.002 local terms energy: -149.960315 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -34.116 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -588.241065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.241065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.483656 (E_RNA) where: Base-Base interactions energy: -438.772 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.001 local terms energy: -149.710713 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -46.706 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: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -559.109046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.738153 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -157.974 Base-Backbone interact. energy: 8.497 local terms energy: -136.218542 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -38.353 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: 351 Temperature: 1.150000 Total energy: -549.545965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.545965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211163 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -152.206 Base-Backbone interact. energy: -0.931 local terms energy: -129.021817 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.410 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: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -526.060750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.547676 (E_RNA) where: Base-Base interactions energy: -394.431 where: short stacking energy: -141.492 Base-Backbone interact. energy: 0.666 local terms energy: -132.783188 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -39.969 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -510.873585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.663276 (E_RNA) where: Base-Base interactions energy: -387.212 where: short stacking energy: -141.739 Base-Backbone interact. energy: 0.777 local terms energy: -126.228975 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -39.529 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -486.032784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.032784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.364871 (E_RNA) where: Base-Base interactions energy: -355.892 where: short stacking energy: -128.017 Base-Backbone interact. energy: -1.178 local terms energy: -133.295050 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -490.864207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.864207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.248473 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -136.409 Base-Backbone interact. energy: -1.011 local terms energy: -121.763639 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -36.241 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: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.636565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.636565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292402 (E_RNA) where: Base-Base interactions energy: -439.617 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.001 local terms energy: -164.674774 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.753 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -596.914946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.914946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.030452 (E_RNA) where: Base-Base interactions energy: -438.810 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.004 local terms energy: -158.909012 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -595.050232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.050232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170879 (E_RNA) where: Base-Base interactions energy: -438.039 where: short stacking energy: -168.778 Base-Backbone interact. energy: -0.002 local terms energy: -157.129689 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -600.973948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.973948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073042 (E_RNA) where: Base-Base interactions energy: -436.580 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.125 local terms energy: -165.365709 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -554.107317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.468226 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.242 local terms energy: -132.700189 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -42.015 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: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -545.553411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.553411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982564 (E_RNA) where: Base-Base interactions energy: -403.971 where: short stacking energy: -154.619 Base-Backbone interact. energy: 2.074 local terms energy: -144.085659 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -41.100 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -540.356108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.855770 (E_RNA) where: Base-Base interactions energy: -396.733 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.224 local terms energy: -148.744689 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -510.963050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049389 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.734 local terms energy: -143.310310 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 1.086 (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: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -498.568329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.568329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.101773 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -140.718 Base-Backbone interact. energy: -0.960 local terms energy: -124.650679 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -460.818029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.818029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.906640 (E_RNA) where: Base-Base interactions energy: -332.098 where: short stacking energy: -124.196 Base-Backbone interact. energy: -1.371 local terms energy: -133.787358 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.971553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.971553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.199245 (E_RNA) where: Base-Base interactions energy: -449.569 where: short stacking energy: -175.195 Base-Backbone interact. energy: -0.042 local terms energy: -164.587802 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -48.066 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: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -605.828952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.828952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.295452 (E_RNA) where: Base-Base interactions energy: -443.729 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.362 local terms energy: -163.185790 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -595.918831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.918831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.374143 (E_RNA) where: Base-Base interactions energy: -441.995 where: short stacking energy: -168.389 Base-Backbone interact. energy: -0.013 local terms energy: -155.286631 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -586.120763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.120763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145263 (E_RNA) where: Base-Base interactions energy: -426.704 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.041 local terms energy: -161.756392 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -561.049773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.686132 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -156.540 Base-Backbone interact. energy: 1.700 local terms energy: -137.358560 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -41.531 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: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -542.702671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.702671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429331 (E_RNA) where: Base-Base interactions energy: -400.480 where: short stacking energy: -149.278 Base-Backbone interact. energy: 1.165 local terms energy: -144.830100 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.727 (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: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -519.811870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.811870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.204984 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.727 local terms energy: -136.287391 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 1.393 (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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -492.448612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.448612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.138373 (E_RNA) where: Base-Base interactions energy: -361.562 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.682 local terms energy: -131.894185 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 1.690 (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: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -508.022822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.022822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.488119 (E_RNA) where: Base-Base interactions energy: -388.534 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.213 local terms energy: -120.741709 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -34.761 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: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -486.624969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.624969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.614368 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -127.628 Base-Backbone interact. energy: -0.001 local terms energy: -134.228684 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -610.602448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.602448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.770523 (E_RNA) where: Base-Base interactions energy: -447.099 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.001 local terms energy: -163.671110 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.375 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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -602.603878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.603878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943883 (E_RNA) where: Base-Base interactions energy: -436.356 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.002 local terms energy: -166.586223 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -600.478525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.478525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.081998 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -169.657 Base-Backbone interact. energy: -0.165 local terms energy: -162.541010 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -591.954456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.954456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595907 (E_RNA) where: Base-Base interactions energy: -438.093 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.024 local terms energy: -154.478139 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -50.188 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -563.047949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.047949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239633 (E_RNA) where: Base-Base interactions energy: -423.521 where: short stacking energy: -157.456 Base-Backbone interact. energy: 0.946 local terms energy: -140.664522 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -40.296 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: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -536.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843220 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -149.279 Base-Backbone interact. energy: -0.151 local terms energy: -142.379219 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -519.018660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.018660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.321611 (E_RNA) where: Base-Base interactions energy: -379.006 where: short stacking energy: -133.895 Base-Backbone interact. energy: -0.790 local terms energy: -139.524988 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -34.054 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: 8, replica: 8 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -530.990324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.990324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548503 (E_RNA) where: Base-Base interactions energy: -403.914 where: short stacking energy: -146.316 Base-Backbone interact. energy: 0.058 local terms energy: -127.692227 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -39.443 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -517.606761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.606761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.056266 (E_RNA) where: Base-Base interactions energy: -389.477 where: short stacking energy: -139.777 Base-Backbone interact. energy: -0.040 local terms energy: -128.548728 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -37.165 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -513.208258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.208258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624948 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -136.371 Base-Backbone interact. energy: 1.102 local terms energy: -139.478049 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -40.386 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -615.439445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.439445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.540718 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -171.857 Base-Backbone interact. energy: -0.001 local terms energy: -165.712411 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.697 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: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -604.948552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.324582 (E_RNA) where: Base-Base interactions energy: -441.586 where: short stacking energy: -170.123 Base-Backbone interact. energy: -0.001 local terms energy: -163.737766 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -586.409476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.409476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.335057 (E_RNA) where: Base-Base interactions energy: -435.828 where: short stacking energy: -170.096 Base-Backbone interact. energy: -0.159 local terms energy: -151.348166 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -51.190 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: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -602.810633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.930841 (E_RNA) where: Base-Base interactions energy: -447.002 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.006 local terms energy: -157.738356 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -557.120321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.120321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.428066 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -155.877 Base-Backbone interact. energy: 2.684 local terms energy: -131.875217 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -42.766 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: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -541.780708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.487363 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -154.124 Base-Backbone interact. energy: 0.229 local terms energy: -138.755104 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.363 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: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -527.389732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.784241 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -151.996 Base-Backbone interact. energy: 0.342 local terms energy: -127.666208 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -39.221 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -515.771266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.771266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.995313 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -145.889 Base-Backbone interact. energy: 1.623 local terms energy: -129.143715 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 1.224 (S_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: 355 Temperature: 1.300000 Total energy: -508.492714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.492714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.998457 (E_RNA) where: Base-Base interactions energy: -371.356 where: short stacking energy: -136.476 Base-Backbone interact. energy: -1.248 local terms energy: -139.395278 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -494.053972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.053972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.762142 (E_RNA) where: Base-Base interactions energy: -367.947 where: short stacking energy: -141.605 Base-Backbone interact. energy: 1.577 local terms energy: -129.391544 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -36.890 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.768712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.768712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.132971 (E_RNA) where: Base-Base interactions energy: -451.786 where: short stacking energy: -175.442 Base-Backbone interact. energy: -0.011 local terms energy: -157.336646 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -50.279 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: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -601.160434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.160434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.270642 (E_RNA) where: Base-Base interactions energy: -443.162 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.000 local terms energy: -158.623048 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -602.407728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.407728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.465888 (E_RNA) where: Base-Base interactions energy: -445.269 where: short stacking energy: -165.759 Base-Backbone interact. energy: 0.041 local terms energy: -158.997102 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -590.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.278351 (E_RNA) where: Base-Base interactions energy: -439.349 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.002 local terms energy: -151.927301 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.204 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: 356 Temperature: 1.100000 Total energy: -556.415831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.649108 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -146.715 Base-Backbone interact. energy: 0.901 local terms energy: -148.425725 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -39.347 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -541.139231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.139231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.525005 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -144.550 Base-Backbone interact. energy: 0.181 local terms energy: -135.205883 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -530.303735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.303735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.742572 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.105 local terms energy: -125.176562 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -40.945 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -521.730144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.424248 (E_RNA) where: Base-Base interactions energy: -386.811 where: short stacking energy: -139.212 Base-Backbone interact. energy: -0.613 local terms energy: -134.999966 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -41.129 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: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -515.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.693153 (E_RNA) where: Base-Base interactions energy: -380.884 where: short stacking energy: -146.112 Base-Backbone interact. energy: -0.063 local terms energy: -137.745563 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -507.797686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.797686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.852126 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -141.368 Base-Backbone interact. energy: 4.751 local terms energy: -121.978501 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -611.329627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.329627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.497953 (E_RNA) where: Base-Base interactions energy: -449.178 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.002 local terms energy: -162.317148 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.569 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -609.463478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.463478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.710468 (E_RNA) where: Base-Base interactions energy: -446.481 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.290 local terms energy: -163.198881 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -589.739407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.739407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.268211 (E_RNA) where: Base-Base interactions energy: -436.726 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.001 local terms energy: -154.158666 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -587.326072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.326072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563937 (E_RNA) where: Base-Base interactions energy: -436.555 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.056 local terms energy: -150.952770 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -561.735720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.735720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901155 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -144.567 Base-Backbone interact. energy: -0.400 local terms energy: -147.449560 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -42.164 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: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -544.076386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.076386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.949688 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.126 local terms energy: -129.334255 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -520.352602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.168147 (E_RNA) where: Base-Base interactions energy: -396.333 where: short stacking energy: -148.422 Base-Backbone interact. energy: 0.299 local terms energy: -128.134352 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -508.878298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.878298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.338193 (E_RNA) where: Base-Base interactions energy: -373.299 where: short stacking energy: -142.347 Base-Backbone interact. energy: 1.361 local terms energy: -139.400701 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -39.984 Dist. restrs. and SS energy: 2.460 (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: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -512.699997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.100336 (E_RNA) where: Base-Base interactions energy: -384.983 where: short stacking energy: -137.335 Base-Backbone interact. energy: 0.651 local terms energy: -128.767849 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -37.855 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: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -488.887525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.887525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.337103 (E_RNA) where: Base-Base interactions energy: -360.583 where: short stacking energy: -128.943 Base-Backbone interact. energy: 1.990 local terms energy: -134.963245 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 4.450 (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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -620.919613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.919613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.099942 (E_RNA) where: Base-Base interactions energy: -451.988 where: short stacking energy: -175.805 Base-Backbone interact. energy: -0.176 local terms energy: -168.942623 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -607.972475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.972475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.008166 (E_RNA) where: Base-Base interactions energy: -447.431 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.003 local terms energy: -161.552310 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -595.333371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.333371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492820 (E_RNA) where: Base-Base interactions energy: -442.025 where: short stacking energy: -165.853 Base-Backbone interact. energy: -0.043 local terms energy: -153.424759 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -574.917409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.917409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.733665 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -167.926 Base-Backbone interact. energy: -0.214 local terms energy: -139.524705 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -47.102 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: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -549.391523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.391523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.928235 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -156.691 Base-Backbone interact. energy: 4.316 local terms energy: -135.172614 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -42.549 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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -548.620925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.620925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064224 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -151.470 Base-Backbone interact. energy: 1.230 local terms energy: -135.932024 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -42.453 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: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -533.091490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.091490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.637757 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -141.411 Base-Backbone interact. energy: -1.116 local terms energy: -140.458795 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -507.110804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.957724 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -145.598 Base-Backbone interact. energy: 0.465 local terms energy: -114.926507 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.399 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: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -514.524208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.019205 (E_RNA) where: Base-Base interactions energy: -390.671 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.090 local terms energy: -128.298889 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -492.790696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.790696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.582129 (E_RNA) where: Base-Base interactions energy: -380.628 where: short stacking energy: -139.298 Base-Backbone interact. energy: -0.463 local terms energy: -112.490403 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -39.630 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: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -613.710390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.710390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.824985 (E_RNA) where: Base-Base interactions energy: -448.333 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.007 local terms energy: -165.485342 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -611.484221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.484221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.657177 (E_RNA) where: Base-Base interactions energy: -443.032 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.122 local terms energy: -168.502502 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -52.377 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: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -587.599510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.867638 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.041 local terms energy: -156.875614 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.568 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: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -588.590124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.590124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087131 (E_RNA) where: Base-Base interactions energy: -439.461 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.012 local terms energy: -149.614225 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -50.883 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -545.619337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.619337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.791777 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.065 local terms energy: -140.480774 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -41.707 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -525.552278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.552278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.556357 (E_RNA) where: Base-Base interactions energy: -403.124 where: short stacking energy: -147.775 Base-Backbone interact. energy: 2.726 local terms energy: -126.157840 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -39.055 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -548.499651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.499651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.056243 (E_RNA) where: Base-Base interactions energy: -415.416 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.692 local terms energy: -132.948416 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -529.753890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.753890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.124339 (E_RNA) where: Base-Base interactions energy: -405.067 where: short stacking energy: -149.345 Base-Backbone interact. energy: 0.695 local terms energy: -125.752887 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -39.099 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: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -516.750169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.750169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.732230 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -137.893 Base-Backbone interact. energy: 0.257 local terms energy: -129.307159 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -37.450 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -505.931340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.315463 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -145.423 Base-Backbone interact. energy: 2.141 local terms energy: -128.375052 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -39.306 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -620.051407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.065812 (E_RNA) where: Base-Base interactions energy: -452.371 where: short stacking energy: -173.286 Base-Backbone interact. energy: -0.000 local terms energy: -168.014531 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.081 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -606.671676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.671676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991514 (E_RNA) where: Base-Base interactions energy: -445.267 where: short stacking energy: -172.331 Base-Backbone interact. energy: -0.157 local terms energy: -161.791853 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -589.154186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.154186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.902981 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.006 local terms energy: -157.916592 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.749 (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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -588.924861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.924861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381316 (E_RNA) where: Base-Base interactions energy: -436.088 where: short stacking energy: -166.198 Base-Backbone interact. energy: -0.246 local terms energy: -153.047482 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -50.220 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: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -532.626290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.481367 (E_RNA) where: Base-Base interactions energy: -397.476 where: short stacking energy: -148.113 Base-Backbone interact. energy: -0.659 local terms energy: -136.346197 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -544.950913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.950913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.508940 (E_RNA) where: Base-Base interactions energy: -406.674 where: short stacking energy: -146.490 Base-Backbone interact. energy: 1.358 local terms energy: -140.193100 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -43.088 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: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -537.725623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.725623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492059 (E_RNA) where: Base-Base interactions energy: -404.819 where: short stacking energy: -151.497 Base-Backbone interact. energy: 2.323 local terms energy: -135.995751 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -545.633568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502306 (E_RNA) where: Base-Base interactions energy: -403.954 where: short stacking energy: -144.011 Base-Backbone interact. energy: -1.669 local terms energy: -140.879365 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -38.181 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: 360 Temperature: 1.300000 Total energy: -513.763675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.763675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.629738 (E_RNA) where: Base-Base interactions energy: -392.606 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.164 local terms energy: -122.720552 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -490.819921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.819921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.443235 (E_RNA) where: Base-Base interactions energy: -357.892 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.891 local terms energy: -133.660494 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -606.008801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.008801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179472 (E_RNA) where: Base-Base interactions energy: -442.247 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.263 local terms energy: -163.865547 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -604.900494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.149130 (E_RNA) where: Base-Base interactions energy: -449.214 where: short stacking energy: -173.310 Base-Backbone interact. energy: -0.002 local terms energy: -156.618552 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -587.327504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.327504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463481 (E_RNA) where: Base-Base interactions energy: -435.637 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.006 local terms energy: -151.820807 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.447 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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -590.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.363779 (E_RNA) where: Base-Base interactions energy: -441.775 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.044 local terms energy: -149.544686 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -541.896488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.896488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946519 (E_RNA) where: Base-Base interactions energy: -398.126 where: short stacking energy: -149.068 Base-Backbone interact. energy: 1.698 local terms energy: -146.519074 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -548.483124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073918 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -150.911 Base-Backbone interact. energy: 1.653 local terms energy: -145.124674 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.147 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: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -531.179820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.179820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.732975 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.333 local terms energy: -130.932134 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -40.156 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -518.223360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.223360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341343 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.254 local terms energy: -129.596525 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.118 (S_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: 361 Temperature: 1.300000 Total energy: -520.259751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.259751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921788 (E_RNA) where: Base-Base interactions energy: -400.612 where: short stacking energy: -139.272 Base-Backbone interact. energy: 2.673 local terms energy: -125.686249 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -42.935 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.704 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -503.012177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.397318 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.692 local terms energy: -133.179139 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -612.318332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.318332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.710813 (E_RNA) where: Base-Base interactions energy: -444.534 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.001 local terms energy: -168.218934 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -33.959 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -605.504722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.504722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.967906 (E_RNA) where: Base-Base interactions energy: -440.433 where: short stacking energy: -167.678 Base-Backbone interact. energy: -0.122 local terms energy: -165.412312 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -52.192 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: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -596.427986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.427986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.736858 (E_RNA) where: Base-Base interactions energy: -439.851 where: short stacking energy: -164.002 Base-Backbone interact. energy: -0.001 local terms energy: -156.884953 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -48.074 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -585.206316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.206316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.401083 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.299 local terms energy: -152.776049 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -50.091 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -553.594470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.594470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.843322 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -148.180 Base-Backbone interact. energy: -0.283 local terms energy: -145.653947 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -41.972 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -550.476503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.476503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.019196 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -146.822 Base-Backbone interact. energy: 2.156 local terms energy: -144.131843 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -40.296 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -526.344958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.344958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.032390 (E_RNA) where: Base-Base interactions energy: -394.316 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.049 local terms energy: -133.667457 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -41.704 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: 8, replica: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -510.559201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.559201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.105575 (E_RNA) where: Base-Base interactions energy: -390.061 where: short stacking energy: -147.378 Base-Backbone interact. energy: 4.871 local terms energy: -126.915173 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -41.110 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -532.437352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.855064 (E_RNA) where: Base-Base interactions energy: -397.028 where: short stacking energy: -143.997 Base-Backbone interact. energy: 1.208 local terms energy: -137.836908 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -496.143871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.143871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.371117 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -138.072 Base-Backbone interact. energy: -0.488 local terms energy: -121.803894 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 2.227 (S_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: 363 Temperature: 0.900000 Total energy: -616.371749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.371749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.564919 (E_RNA) where: Base-Base interactions energy: -447.127 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.000 local terms energy: -169.549559 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.193 (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: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -603.713368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.876473 (E_RNA) where: Base-Base interactions energy: -441.311 where: short stacking energy: -170.341 Base-Backbone interact. energy: -0.010 local terms energy: -162.571688 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.403747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.403747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.490481 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -173.473 Base-Backbone interact. energy: -0.240 local terms energy: -149.368404 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -588.342835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.342835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.428286 (E_RNA) where: Base-Base interactions energy: -441.304 where: short stacking energy: -164.416 Base-Backbone interact. energy: 0.266 local terms energy: -147.555174 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -555.836017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.836017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224227 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.627 local terms energy: -141.151899 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -538.908550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.908550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.570790 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -146.018 Base-Backbone interact. energy: 0.589 local terms energy: -138.028893 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -38.092 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: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -535.542943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.542943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.344299 (E_RNA) where: Base-Base interactions energy: -389.851 where: short stacking energy: -149.258 Base-Backbone interact. energy: -1.055 local terms energy: -147.438921 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -535.648035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.648035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.265455 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -140.959 Base-Backbone interact. energy: 0.164 local terms energy: -141.392201 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.617 (S_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: 363 Temperature: 1.300000 Total energy: -506.924294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.924294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.379601 (E_RNA) where: Base-Base interactions energy: -381.100 where: short stacking energy: -141.017 Base-Backbone interact. energy: -0.198 local terms energy: -127.081890 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -39.969 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -504.897706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.897706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.740565 (E_RNA) where: Base-Base interactions energy: -384.801 where: short stacking energy: -132.755 Base-Backbone interact. energy: 1.308 local terms energy: -122.247435 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -37.709 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: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -617.244957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.244957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.499272 (E_RNA) where: Base-Base interactions energy: -457.109 where: short stacking energy: -175.992 Base-Backbone interact. energy: -0.212 local terms energy: -161.654916 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -609.864497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.864497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.186392 (E_RNA) where: Base-Base interactions energy: -446.467 where: short stacking energy: -170.441 Base-Backbone interact. energy: -0.289 local terms energy: -164.938593 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -599.857885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.058175 (E_RNA) where: Base-Base interactions energy: -440.887 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.004 local terms energy: -159.167159 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.101 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: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -587.497399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.571277 (E_RNA) where: Base-Base interactions energy: -433.673 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.053 local terms energy: -153.844911 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -550.711746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.711746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.396273 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -145.640 Base-Backbone interact. energy: 1.258 local terms energy: -147.238990 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -42.491 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: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -534.588847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.588847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921352 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.547 local terms energy: -137.276922 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -536.201438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.201438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.842333 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -148.231 Base-Backbone interact. energy: 0.199 local terms energy: -140.877476 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -40.266 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: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -539.599870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.599870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.989194 (E_RNA) where: Base-Base interactions energy: -395.703 where: short stacking energy: -139.344 Base-Backbone interact. energy: 1.806 local terms energy: -146.092235 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -39.868 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -501.232122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.232122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.511470 (E_RNA) where: Base-Base interactions energy: -374.823 where: short stacking energy: -134.134 Base-Backbone interact. energy: -1.343 local terms energy: -127.345657 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -36.533 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -503.098021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.098021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.496823 (E_RNA) where: Base-Base interactions energy: -368.176 where: short stacking energy: -134.233 Base-Backbone interact. energy: 0.226 local terms energy: -136.546036 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -601.101085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.101085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.543191 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.194 local terms energy: -160.622281 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -601.431498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.619558 (E_RNA) where: Base-Base interactions energy: -441.909 where: short stacking energy: -172.733 Base-Backbone interact. energy: -0.011 local terms energy: -159.699842 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -49.375 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -604.194773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.194773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.480429 (E_RNA) where: Base-Base interactions energy: -441.656 where: short stacking energy: -167.136 Base-Backbone interact. energy: -0.041 local terms energy: -163.298380 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -594.755941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.755941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017765 (E_RNA) where: Base-Base interactions energy: -435.720 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.214 local terms energy: -159.083434 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -53.387 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -553.889553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.889553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457353 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -156.773 Base-Backbone interact. energy: 1.072 local terms energy: -137.807415 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -41.183 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -555.321961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523905 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -139.388 Base-Backbone interact. energy: -1.300 local terms energy: -152.479439 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -41.177 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: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -534.544020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.150956 (E_RNA) where: Base-Base interactions energy: -406.127 where: short stacking energy: -148.706 Base-Backbone interact. energy: -1.270 local terms energy: -127.754115 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -36.879 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: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -543.926916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.926916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.530565 (E_RNA) where: Base-Base interactions energy: -417.570 where: short stacking energy: -150.225 Base-Backbone interact. energy: 1.973 local terms energy: -128.932839 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -40.414 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -508.400814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.400814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.765314 (E_RNA) where: Base-Base interactions energy: -366.941 where: short stacking energy: -126.638 Base-Backbone interact. energy: -0.085 local terms energy: -141.739302 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -38.152 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -472.090536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.090536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.732451 (E_RNA) where: Base-Base interactions energy: -354.945 where: short stacking energy: -135.026 Base-Backbone interact. energy: 2.015 local terms energy: -124.802754 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -609.908145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.908145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984042 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.001 local terms energy: -164.637815 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -602.459787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.459787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776837 (E_RNA) where: Base-Base interactions energy: -436.307 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.051 local terms energy: -166.418729 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -52.383 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -605.087257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.087257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.535682 (E_RNA) where: Base-Base interactions energy: -435.328 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.130 local terms energy: -170.077827 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -592.871652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.871652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.991185 (E_RNA) where: Base-Base interactions energy: -432.991 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.083 local terms energy: -159.917360 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.793 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: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -554.185559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.185559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188222 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.760 local terms energy: -147.753167 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -549.015087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.015087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.629291 (E_RNA) where: Base-Base interactions energy: -404.704 where: short stacking energy: -151.255 Base-Backbone interact. energy: 0.432 local terms energy: -145.357001 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -43.017 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -534.995098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.995098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182365 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -149.448 Base-Backbone interact. energy: -1.305 local terms energy: -139.373838 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -523.256860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.256860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799388 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.493 local terms energy: -132.202046 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 1.543 (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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -512.494555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.494555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062484 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -130.705 Base-Backbone interact. energy: 0.928 local terms energy: -135.316680 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -504.056765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.056765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.908627 (E_RNA) where: Base-Base interactions energy: -385.577 where: short stacking energy: -134.754 Base-Backbone interact. energy: 1.031 local terms energy: -120.362874 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -607.105652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.270637 (E_RNA) where: Base-Base interactions energy: -448.630 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.003 local terms energy: -158.794360 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.165 (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: 367 Temperature: 0.950000 Total energy: -596.286241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.286241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.348636 (E_RNA) where: Base-Base interactions energy: -438.694 where: short stacking energy: -165.898 Base-Backbone interact. energy: -0.016 local terms energy: -157.638418 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.700 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: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -600.288778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401545 (E_RNA) where: Base-Base interactions energy: -447.533 where: short stacking energy: -170.393 Base-Backbone interact. energy: 0.844 local terms energy: -153.712026 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.536 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: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -597.139702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.139702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.293369 (E_RNA) where: Base-Base interactions energy: -434.116 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.013 local terms energy: -163.164927 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -51.144 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -552.908687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.908687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.257975 (E_RNA) where: Base-Base interactions energy: -411.391 where: short stacking energy: -142.695 Base-Backbone interact. energy: 1.569 local terms energy: -143.436293 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -38.931 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -548.578676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.578676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686050 (E_RNA) where: Base-Base interactions energy: -421.040 where: short stacking energy: -155.156 Base-Backbone interact. energy: 3.424 local terms energy: -132.070704 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -39.265 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: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -532.016372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.016372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.455849 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.146 local terms energy: -132.938022 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -40.971 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: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -511.237648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680703 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -150.033 Base-Backbone interact. energy: 1.640 local terms energy: -116.175889 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -38.075 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: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -515.483706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.483706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.235961 (E_RNA) where: Base-Base interactions energy: -384.154 where: short stacking energy: -138.168 Base-Backbone interact. energy: -0.319 local terms energy: -131.763397 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -38.868 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: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -486.030286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.030286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681400 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.494 local terms energy: -118.472361 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -33.540 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: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -609.776182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.776182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109191 (E_RNA) where: Base-Base interactions energy: -446.645 where: short stacking energy: -171.268 Base-Backbone interact. energy: -0.003 local terms energy: -164.174994 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -597.651382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.651382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.708387 (E_RNA) where: Base-Base interactions energy: -441.894 where: short stacking energy: -160.606 Base-Backbone interact. energy: 1.656 local terms energy: -158.033058 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.965 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -604.529629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.529629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567338 (E_RNA) where: Base-Base interactions energy: -443.507 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.281 local terms energy: -160.778761 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -592.812893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.812893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158491 (E_RNA) where: Base-Base interactions energy: -437.726 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.403 local terms energy: -155.639378 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -552.744023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.744023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.799684 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -154.838 Base-Backbone interact. energy: 6.387 local terms energy: -137.613422 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -41.061 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -548.627726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.627726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.304606 (E_RNA) where: Base-Base interactions energy: -406.283 where: short stacking energy: -143.096 Base-Backbone interact. energy: -0.045 local terms energy: -142.976872 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -38.069 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: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -529.742397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.742397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333222 (E_RNA) where: Base-Base interactions energy: -390.860 where: short stacking energy: -138.227 Base-Backbone interact. energy: -0.908 local terms energy: -138.565221 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -37.149 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -526.275693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.275693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.033047 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -144.857 Base-Backbone interact. energy: 3.055 local terms energy: -130.985266 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -525.732388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.732388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.307502 (E_RNA) where: Base-Base interactions energy: -400.555 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.883 local terms energy: -124.869382 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -35.553 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: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -479.109805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.109805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.801640 (E_RNA) where: Base-Base interactions energy: -356.178 where: short stacking energy: -130.250 Base-Backbone interact. energy: 2.035 local terms energy: -129.658434 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 4.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -604.076473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.076473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.188711 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.816 local terms energy: -158.571699 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.607436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.832972 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.005 local terms energy: -161.698683 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -594.947654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.947654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.675373 (E_RNA) where: Base-Base interactions energy: -438.073 where: short stacking energy: -170.320 Base-Backbone interact. energy: -0.002 local terms energy: -157.601285 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.865 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: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -587.689597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.964522 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.005 local terms energy: -153.275205 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -553.331745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450797 (E_RNA) where: Base-Base interactions energy: -418.618 where: short stacking energy: -147.928 Base-Backbone interact. energy: 1.408 local terms energy: -136.240892 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -40.394 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: 6, replica: 1 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -552.548755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.548755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.944444 (E_RNA) where: Base-Base interactions energy: -413.562 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.731 local terms energy: -138.651352 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -37.784 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -530.586950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.586950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.701346 (E_RNA) where: Base-Base interactions energy: -398.515 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.376 local terms energy: -132.810086 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -525.153905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.153905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.415963 (E_RNA) where: Base-Base interactions energy: -390.599 where: short stacking energy: -142.788 Base-Backbone interact. energy: 1.463 local terms energy: -136.279222 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -42.084 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: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -525.211641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.211641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.923136 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -150.553 Base-Backbone interact. energy: 0.779 local terms energy: -124.481728 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -38.465 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: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -464.950213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.950213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.505715 (E_RNA) where: Base-Base interactions energy: -353.086 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.489 local terms energy: -114.930358 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -36.089 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: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -606.193419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.193419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258427 (E_RNA) where: Base-Base interactions energy: -444.720 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.490 local terms energy: -161.047970 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -596.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252883 (E_RNA) where: Base-Base interactions energy: -435.033 where: short stacking energy: -165.340 Base-Backbone interact. energy: -0.057 local terms energy: -161.162534 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -592.749098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.749098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967629 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -166.099 Base-Backbone interact. energy: -0.045 local terms energy: -163.676129 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -587.904284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.904284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538995 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -165.160 Base-Backbone interact. energy: -0.002 local terms energy: -153.121612 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -555.875344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.301957 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -149.214 Base-Backbone interact. energy: 5.016 local terms energy: -148.004934 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -551.393298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.393298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.746138 (E_RNA) where: Base-Base interactions energy: -414.739 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.124 local terms energy: -136.883441 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -540.075218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.849145 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.149 local terms energy: -141.658736 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -40.342 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -511.694280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.694280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.130200 (E_RNA) where: Base-Base interactions energy: -379.336 where: short stacking energy: -137.201 Base-Backbone interact. energy: 0.968 local terms energy: -134.761830 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -40.570 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -521.539893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.539893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686598 (E_RNA) where: Base-Base interactions energy: -387.467 where: short stacking energy: -146.768 Base-Backbone interact. energy: 0.561 local terms energy: -136.780483 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -40.379 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -466.091111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.091111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.353973 (E_RNA) where: Base-Base interactions energy: -349.163 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.176 local terms energy: -121.014461 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -37.150 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.482124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.482124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.714565 (E_RNA) where: Base-Base interactions energy: -447.501 where: short stacking energy: -166.953 Base-Backbone interact. energy: -0.004 local terms energy: -163.356481 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -52.568 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -601.060937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247288 (E_RNA) where: Base-Base interactions energy: -444.554 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.575 local terms energy: -157.179673 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -593.796920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.796920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.900806 (E_RNA) where: Base-Base interactions energy: -435.936 where: short stacking energy: -167.820 Base-Backbone interact. energy: -0.017 local terms energy: -158.975878 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -598.052429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.052429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.131090 (E_RNA) where: Base-Base interactions energy: -439.101 where: short stacking energy: -168.499 Base-Backbone interact. energy: -0.001 local terms energy: -161.762466 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -544.197150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.197150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.934069 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -152.358 Base-Backbone interact. energy: -1.003 local terms energy: -137.848202 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -542.674909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159668 (E_RNA) where: Base-Base interactions energy: -401.350 where: short stacking energy: -143.377 Base-Backbone interact. energy: 0.809 local terms energy: -142.619582 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -41.987 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: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -543.276743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.276743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493049 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -145.277 Base-Backbone interact. energy: 0.230 local terms energy: -138.364864 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -39.281 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: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -527.126033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.294342 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -147.323 Base-Backbone interact. energy: -0.254 local terms energy: -124.527979 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -40.650 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: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -519.437070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.161702 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -139.784 Base-Backbone interact. energy: -0.437 local terms energy: -124.911274 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -40.690 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: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -472.667371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.667371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471323 (E_RNA) where: Base-Base interactions energy: -352.893 where: short stacking energy: -129.955 Base-Backbone interact. energy: 0.460 local terms energy: -125.037755 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -31.150 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -609.853310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.853310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114652 (E_RNA) where: Base-Base interactions energy: -453.407 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.001 local terms energy: -156.707048 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -605.227460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.227460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.330045 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -170.846 Base-Backbone interact. energy: -0.001 local terms energy: -160.999379 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.365 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: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -597.251576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.251576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.427182 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.087 local terms energy: -158.290145 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -25.432 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -593.711738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.711738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915861 (E_RNA) where: Base-Base interactions energy: -429.525 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.279 local terms energy: -164.480258 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -547.559628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.559628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.622175 (E_RNA) where: Base-Base interactions energy: -402.381 where: short stacking energy: -147.043 Base-Backbone interact. energy: 1.862 local terms energy: -150.102877 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 3.063 (S_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: 372 Temperature: 1.150000 Total energy: -522.853859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.706628 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -135.345 Base-Backbone interact. energy: -0.102 local terms energy: -140.084180 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -39.607 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -537.040785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.040785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735005 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -150.985 Base-Backbone interact. energy: 1.194 local terms energy: -130.953750 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -35.834 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -526.939457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778138 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -143.133 Base-Backbone interact. energy: 0.093 local terms energy: -128.627134 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.237 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: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -529.516663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.516663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.976425 (E_RNA) where: Base-Base interactions energy: -406.801 where: short stacking energy: -151.213 Base-Backbone interact. energy: 1.786 local terms energy: -124.961153 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -40.364 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -473.468332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.468332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361301 (E_RNA) where: Base-Base interactions energy: -365.805 where: short stacking energy: -135.397 Base-Backbone interact. energy: 0.142 local terms energy: -112.698206 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -616.809117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.809117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.099198 (E_RNA) where: Base-Base interactions energy: -447.360 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.211 local terms energy: -169.591911 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -602.362359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.362359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.516010 (E_RNA) where: Base-Base interactions energy: -441.672 where: short stacking energy: -164.354 Base-Backbone interact. energy: -0.001 local terms energy: -160.843786 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.308 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -591.091675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.251045 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.579 local terms energy: -153.392979 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.018236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.278200 (E_RNA) where: Base-Base interactions energy: -440.407 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.042 local terms energy: -150.168684 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.122 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -535.170965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.170965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.231790 (E_RNA) where: Base-Base interactions energy: -394.826 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.902 local terms energy: -140.503205 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -531.035316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.296762 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -145.096 Base-Backbone interact. energy: 0.928 local terms energy: -132.960258 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -524.635605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.002698 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -148.263 Base-Backbone interact. energy: 0.003 local terms energy: -128.070444 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -531.691510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.685344 (E_RNA) where: Base-Base interactions energy: -404.002 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.279 local terms energy: -128.403828 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.994 (S_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: 373 Temperature: 1.300000 Total energy: -511.986090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.986090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.991697 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -146.064 Base-Backbone interact. energy: -1.947 local terms energy: -126.906907 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 5.006 (S_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: 373 Temperature: 1.350000 Total energy: -471.895150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.895150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.299724 (E_RNA) where: Base-Base interactions energy: -355.798 where: short stacking energy: -131.524 Base-Backbone interact. energy: -0.582 local terms energy: -119.919577 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 4.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -605.854010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.854010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.093416 (E_RNA) where: Base-Base interactions energy: -440.628 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.003 local terms energy: -165.462148 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.896 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: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -593.233765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.233765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605449 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.003 local terms energy: -154.764402 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -48.588 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: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -597.997864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.257266 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.001 local terms energy: -160.180454 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -48.215 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -589.199515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.199515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.552238 (E_RNA) where: Base-Base interactions energy: -440.194 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.044 local terms energy: -149.313859 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.358 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -531.256490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.256490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.560779 (E_RNA) where: Base-Base interactions energy: -395.870 where: short stacking energy: -141.140 Base-Backbone interact. energy: 1.454 local terms energy: -137.144662 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -537.159422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.159422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524470 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -143.757 Base-Backbone interact. energy: 2.316 local terms energy: -141.488017 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -537.468972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.468972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.115796 (E_RNA) where: Base-Base interactions energy: -397.417 where: short stacking energy: -147.516 Base-Backbone interact. energy: -0.054 local terms energy: -140.644366 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -39.931 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -525.180679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.180679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.188547 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -148.065 Base-Backbone interact. energy: 2.468 local terms energy: -132.920191 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 1.008 (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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -518.457013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.457013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.236993 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -140.651 Base-Backbone interact. energy: 1.294 local terms energy: -125.319619 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -38.069 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: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -476.697264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.697264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.014772 (E_RNA) where: Base-Base interactions energy: -354.999 where: short stacking energy: -128.559 Base-Backbone interact. energy: 1.065 local terms energy: -125.081105 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -615.378490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.378490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.538994 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -168.716 Base-Backbone interact. energy: -0.001 local terms energy: -171.727110 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -52.349 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: 375 Temperature: 0.950000 Total energy: -607.678310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.678310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.906904 (E_RNA) where: Base-Base interactions energy: -445.217 where: short stacking energy: -170.750 Base-Backbone interact. energy: -0.122 local terms energy: -162.567970 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -50.187 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: 375 Temperature: 1.000000 Total energy: -586.927291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.065823 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.001 local terms energy: -153.693190 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -587.239142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.700416 (E_RNA) where: Base-Base interactions energy: -431.039 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.634 local terms energy: -156.027022 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -539.450580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.450580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198447 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.519 local terms energy: -141.976116 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -540.046249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.250336 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.004 local terms energy: -134.839871 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.729 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: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -535.085220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.581858 (E_RNA) where: Base-Base interactions energy: -412.792 where: short stacking energy: -151.067 Base-Backbone interact. energy: 1.405 local terms energy: -124.195560 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -37.737 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -518.210966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.210966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259147 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -149.486 Base-Backbone interact. energy: 0.978 local terms energy: -130.079232 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 3.048 (S_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: 375 Temperature: 1.300000 Total energy: -522.086351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.086351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.929318 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -143.152 Base-Backbone interact. energy: -0.649 local terms energy: -137.254254 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -38.230 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: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -482.168946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.168946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.684024 (E_RNA) where: Base-Base interactions energy: -366.092 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.144 local terms energy: -118.448102 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -610.548709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756203 (E_RNA) where: Base-Base interactions energy: -445.469 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.001 local terms energy: -165.286288 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -51.137 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -612.654366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.654366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.963596 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.123 local terms energy: -166.360278 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -51.328 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: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -597.005813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.005813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.272350 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.003 local terms energy: -168.612419 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -49.379 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -594.769079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.769079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.010059 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -168.092 Base-Backbone interact. energy: -0.001 local terms energy: -158.282167 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -554.752951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.575061 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -147.968 Base-Backbone interact. energy: -0.230 local terms energy: -151.729209 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -41.168 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -535.413499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.413499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.692892 (E_RNA) where: Base-Base interactions energy: -393.381 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.011 local terms energy: -142.301683 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -42.594 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: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -511.869436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.869436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.739874 (E_RNA) where: Base-Base interactions energy: -385.942 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.029 local terms energy: -127.769537 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -35.172 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -540.889976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.889976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643495 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -148.663 Base-Backbone interact. energy: 0.809 local terms energy: -136.379676 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -521.261884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.261884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.866592 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -142.395 Base-Backbone interact. energy: 0.640 local terms energy: -129.711942 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -36.031 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: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -487.407147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.407147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.918730 (E_RNA) where: Base-Base interactions energy: -372.882 where: short stacking energy: -136.895 Base-Backbone interact. energy: 0.007 local terms energy: -115.044422 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -37.834 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: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -612.245887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.245887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.307843 (E_RNA) where: Base-Base interactions energy: -447.752 where: short stacking energy: -173.430 Base-Backbone interact. energy: -0.043 local terms energy: -164.703925 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -34.598 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -593.085590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.085590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.285987 (E_RNA) where: Base-Base interactions energy: -438.644 where: short stacking energy: -168.388 Base-Backbone interact. energy: -0.004 local terms energy: -154.638035 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -599.488271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.488271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.752621 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -166.505 Base-Backbone interact. energy: -0.002 local terms energy: -162.975292 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.926 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -593.570621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.570621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.998777 (E_RNA) where: Base-Base interactions energy: -431.810 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.010 local terms energy: -162.178641 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -50.118 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: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -545.330241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.330241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714979 (E_RNA) where: Base-Base interactions energy: -410.904 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.268 local terms energy: -136.542655 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -539.835738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.835738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.785838 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -145.260 Base-Backbone interact. energy: -1.171 local terms energy: -134.474303 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.950 (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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -518.238986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.697229 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.484 local terms energy: -125.257975 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -39.985 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: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -542.404210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.404210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.791283 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -152.760 Base-Backbone interact. energy: 2.858 local terms energy: -127.321544 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -40.182 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: 9, replica: 4 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -512.528797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.528797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.072559 (E_RNA) where: Base-Base interactions energy: -395.346 where: short stacking energy: -146.961 Base-Backbone interact. energy: 3.291 local terms energy: -126.016704 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 5.544 (S_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: 377 Temperature: 1.350000 Total energy: -502.322469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.322469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.221714 (E_RNA) where: Base-Base interactions energy: -366.532 where: short stacking energy: -135.677 Base-Backbone interact. energy: 3.890 local terms energy: -141.579462 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -42.782 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -609.747731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.747731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157510 (E_RNA) where: Base-Base interactions energy: -448.535 where: short stacking energy: -172.261 Base-Backbone interact. energy: -0.001 local terms energy: -161.621540 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -51.978 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -595.307088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.307088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.577039 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.006 local terms energy: -159.755195 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.671 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: 378 Temperature: 1.000000 Total energy: -601.343407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.343407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.745246 (E_RNA) where: Base-Base interactions energy: -436.768 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.124 local terms energy: -164.853356 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -581.788322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.788322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204873 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -159.784 Base-Backbone interact. energy: -0.169 local terms energy: -157.368939 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -542.427970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.427970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779963 (E_RNA) where: Base-Base interactions energy: -407.613 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.209 local terms energy: -135.957637 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -532.378171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.062118 (E_RNA) where: Base-Base interactions energy: -406.823 where: short stacking energy: -150.426 Base-Backbone interact. energy: 1.222 local terms energy: -128.460439 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -535.535985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.535985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.802986 (E_RNA) where: Base-Base interactions energy: -397.976 where: short stacking energy: -139.778 Base-Backbone interact. energy: -0.720 local terms energy: -137.107015 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -36.825 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -520.585817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.585817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.149943 (E_RNA) where: Base-Base interactions energy: -395.417 where: short stacking energy: -140.727 Base-Backbone interact. energy: -0.201 local terms energy: -125.532096 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -38.679 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: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -504.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.961940 (E_RNA) where: Base-Base interactions energy: -380.075 where: short stacking energy: -137.048 Base-Backbone interact. energy: 0.368 local terms energy: -125.254816 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -38.974 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: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -494.825767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.864213 (E_RNA) where: Base-Base interactions energy: -391.904 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.288 local terms energy: -103.672524 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -35.000 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: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -613.402713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.402713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.487333 (E_RNA) where: Base-Base interactions energy: -448.431 where: short stacking energy: -169.983 Base-Backbone interact. energy: -0.004 local terms energy: -168.197575 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -609.664133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.664133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.064686 (E_RNA) where: Base-Base interactions energy: -442.932 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.588 local terms energy: -166.544755 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -50.697 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: 379 Temperature: 1.000000 Total energy: -590.993044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.993044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406888 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -165.408 Base-Backbone interact. energy: 0.121 local terms energy: -151.200086 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -586.845621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.845621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.402789 (E_RNA) where: Base-Base interactions energy: -434.036 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.175 local terms energy: -153.191390 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -544.470046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.470046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.417339 (E_RNA) where: Base-Base interactions energy: -395.959 where: short stacking energy: -148.421 Base-Backbone interact. energy: -1.374 local terms energy: -148.084437 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -557.813182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.813182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.196236 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -151.549 Base-Backbone interact. energy: -1.132 local terms energy: -149.668292 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -520.757330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.757330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.138015 (E_RNA) where: Base-Base interactions energy: -391.558 where: short stacking energy: -139.392 Base-Backbone interact. energy: 1.948 local terms energy: -133.527740 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -516.004471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.004471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.804124 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -140.223 Base-Backbone interact. energy: 2.155 local terms energy: -133.821895 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -500.870195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.870195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.220670 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -145.751 Base-Backbone interact. energy: 2.997 local terms energy: -125.960284 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 4.350 (S_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: 379 Temperature: 1.350000 Total energy: -503.808691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.358234 (E_RNA) where: Base-Base interactions energy: -374.590 where: short stacking energy: -142.134 Base-Backbone interact. energy: -0.718 local terms energy: -131.050257 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -606.915929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.915929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.273607 (E_RNA) where: Base-Base interactions energy: -439.730 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.001 local terms energy: -167.542949 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -50.588 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: 380 Temperature: 0.950000 Total energy: -601.724662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.839552 (E_RNA) where: Base-Base interactions energy: -437.947 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.043 local terms energy: -163.849758 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.747 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -605.307572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.307572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.410710 (E_RNA) where: Base-Base interactions energy: -448.000 where: short stacking energy: -165.790 Base-Backbone interact. energy: -0.033 local terms energy: -157.620377 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -589.090047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.090047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338338 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.001 local terms energy: -154.745190 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.298 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: 380 Temperature: 1.100000 Total energy: -564.114879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.114879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.328544 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -154.086 Base-Backbone interact. energy: 0.327 local terms energy: -148.380880 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -41.147 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -535.779186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.779186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.628614 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -145.173 Base-Backbone interact. energy: 2.785 local terms energy: -148.641616 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 2.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -517.320356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.320356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.668329 (E_RNA) where: Base-Base interactions energy: -393.083 where: short stacking energy: -136.741 Base-Backbone interact. energy: 2.825 local terms energy: -127.409579 where: bonds (distance) C4'-P energy: -27.959 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -40.117 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: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -512.832997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.832997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.515340 (E_RNA) where: Base-Base interactions energy: -375.005 where: short stacking energy: -141.336 Base-Backbone interact. energy: -1.011 local terms energy: -138.499733 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -39.870 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: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -517.326861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.809112 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -143.604 Base-Backbone interact. energy: -0.551 local terms energy: -139.847102 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -39.156 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -490.024345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.024345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.810420 (E_RNA) where: Base-Base interactions energy: -369.785 where: short stacking energy: -132.704 Base-Backbone interact. energy: -1.159 local terms energy: -121.866651 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -604.669484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.669484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.201698 (E_RNA) where: Base-Base interactions energy: -439.639 where: short stacking energy: -167.422 Base-Backbone interact. energy: -0.024 local terms energy: -165.539284 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -24.765 tors. eta vs tors. theta energy: -48.089 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -600.752375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957360 (E_RNA) where: Base-Base interactions energy: -440.405 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.091 local terms energy: -160.461493 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.561 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: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -605.726898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.837740 (E_RNA) where: Base-Base interactions energy: -442.185 where: short stacking energy: -164.359 Base-Backbone interact. energy: -0.240 local terms energy: -163.412150 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -574.021034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.021034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456750 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -157.990 Base-Backbone interact. energy: 0.527 local terms energy: -149.607371 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -579.442663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.857101 (E_RNA) where: Base-Base interactions energy: -430.156 where: short stacking energy: -167.444 Base-Backbone interact. energy: 0.312 local terms energy: -150.013759 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -543.687273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.687273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760572 (E_RNA) where: Base-Base interactions energy: -401.805 where: short stacking energy: -146.292 Base-Backbone interact. energy: 0.339 local terms energy: -143.294533 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -38.722 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -544.339558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.339558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.075162 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -149.211 Base-Backbone interact. energy: 0.574 local terms energy: -145.569490 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -39.472 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: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -515.811061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.811061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.171569 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -131.603 Base-Backbone interact. energy: 0.270 local terms energy: -134.637181 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -37.762 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -495.691748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.691748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.562572 (E_RNA) where: Base-Base interactions energy: -368.513 where: short stacking energy: -136.107 Base-Backbone interact. energy: 0.005 local terms energy: -131.055242 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 3.871 (S_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: 381 Temperature: 1.350000 Total energy: -492.585919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.585919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.179091 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -136.508 Base-Backbone interact. energy: 1.134 local terms energy: -119.540296 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -37.651 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -606.997525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.997525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.333566 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.296 local terms energy: -167.491346 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.259 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: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -608.858222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.858222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.131770 (E_RNA) where: Base-Base interactions energy: -446.350 where: short stacking energy: -167.760 Base-Backbone interact. energy: -0.003 local terms energy: -162.778543 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -605.186228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.186228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.451794 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.002 local terms energy: -155.923897 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -573.094534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.605718 (E_RNA) where: Base-Base interactions energy: -425.138 where: short stacking energy: -162.709 Base-Backbone interact. energy: 0.187 local terms energy: -148.655036 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -43.081 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: 5, replica: 2 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -579.593491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.593491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.675596 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -157.043 Base-Backbone interact. energy: -0.088 local terms energy: -147.825159 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -51.091 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: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -531.168014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.168014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686144 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -147.231 Base-Backbone interact. energy: 2.927 local terms energy: -127.455994 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -536.822850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.822850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.561157 (E_RNA) where: Base-Base interactions energy: -402.017 where: short stacking energy: -149.611 Base-Backbone interact. energy: 3.319 local terms energy: -138.863410 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -39.544 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -521.372801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786163 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -142.957 Base-Backbone interact. energy: 1.640 local terms energy: -133.327507 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -39.374 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: 9, replica: 8 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -463.224809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.224809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.666709 (E_RNA) where: Base-Base interactions energy: -342.016 where: short stacking energy: -129.576 Base-Backbone interact. energy: -0.826 local terms energy: -123.824577 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -500.802411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.802411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845062 (E_RNA) where: Base-Base interactions energy: -364.429 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.214 local terms energy: -138.201975 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -39.394 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: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -608.032532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.032532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.243120 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -174.075 Base-Backbone interact. energy: -0.005 local terms energy: -162.198159 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -610.388724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.388724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.596077 (E_RNA) where: Base-Base interactions energy: -448.784 where: short stacking energy: -169.429 Base-Backbone interact. energy: -0.294 local terms energy: -161.518080 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -49.225 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -597.230511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.519375 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -166.694 Base-Backbone interact. energy: 0.144 local terms energy: -166.625636 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.534 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: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -593.194510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.194510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.557705 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -169.016 Base-Backbone interact. energy: -0.003 local terms energy: -156.371517 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -553.674064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.674064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129103 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -147.851 Base-Backbone interact. energy: 1.985 local terms energy: -149.532361 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -533.921023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.921023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206004 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -142.563 Base-Backbone interact. energy: 1.301 local terms energy: -133.740541 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -528.963246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.963246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.054449 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -139.462 Base-Backbone interact. energy: -0.761 local terms energy: -135.390598 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -38.372 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: 383 Temperature: 1.250000 Total energy: -524.897392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.897392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.774207 (E_RNA) where: Base-Base interactions energy: -401.779 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.039 local terms energy: -124.955758 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.877 (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: 383 Temperature: 1.300000 Total energy: -476.768061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.768061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.400014 (E_RNA) where: Base-Base interactions energy: -351.269 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.153 local terms energy: -127.978672 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -487.888053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.888053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909935 (E_RNA) where: Base-Base interactions energy: -372.062 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.014 local terms energy: -117.833442 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -614.680796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.680796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.031308 (E_RNA) where: Base-Base interactions energy: -441.821 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.000 local terms energy: -173.209818 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -52.066 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: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -595.903535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.903535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.404329 (E_RNA) where: Base-Base interactions energy: -436.762 where: short stacking energy: -166.088 Base-Backbone interact. energy: 0.407 local terms energy: -160.357673 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.501 (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: 2 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -606.670611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.670611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.017052 (E_RNA) where: Base-Base interactions energy: -440.383 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.002 local terms energy: -166.632624 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -601.275218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.275218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.461142 (E_RNA) where: Base-Base interactions energy: -437.498 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.012 local terms energy: -163.951601 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -49.239 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -549.975129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.160890 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -153.219 Base-Backbone interact. energy: -0.321 local terms energy: -144.045713 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -41.599 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -556.242007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.242007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.107095 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -155.813 Base-Backbone interact. energy: 0.525 local terms energy: -139.662563 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -40.452 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -522.358310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.358310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.698458 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -138.910 Base-Backbone interact. energy: 0.235 local terms energy: -135.078764 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -527.650808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.650808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.443794 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -139.975 Base-Backbone interact. energy: -0.457 local terms energy: -135.582863 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -36.967 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: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -499.806316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.806316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.024313 (E_RNA) where: Base-Base interactions energy: -370.284 where: short stacking energy: -136.567 Base-Backbone interact. energy: 0.911 local terms energy: -131.650683 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -38.408 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: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -465.809120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.809120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.795944 (E_RNA) where: Base-Base interactions energy: -343.082 where: short stacking energy: -126.396 Base-Backbone interact. energy: 0.016 local terms energy: -125.729826 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -34.364 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: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.417051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.417051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615191 (E_RNA) where: Base-Base interactions energy: -450.242 where: short stacking energy: -171.570 Base-Backbone interact. energy: -0.244 local terms energy: -165.129278 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -52.081 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: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -613.458282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.458282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.494642 (E_RNA) where: Base-Base interactions energy: -448.127 where: short stacking energy: -171.903 Base-Backbone interact. energy: 1.862 local terms energy: -167.229710 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -596.114771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.114771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.370763 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.071 local terms energy: -167.247577 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -594.596138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.782801 (E_RNA) where: Base-Base interactions energy: -425.719 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.285 local terms energy: -168.779064 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -51.779 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -538.716561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.716561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.109379 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -154.034 Base-Backbone interact. energy: 1.440 local terms energy: -131.007715 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 1.393 (S_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: 385 Temperature: 1.150000 Total energy: -530.090474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.090474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.723611 (E_RNA) where: Base-Base interactions energy: -390.900 where: short stacking energy: -142.525 Base-Backbone interact. energy: 3.487 local terms energy: -144.937278 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -548.393979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.094532 (E_RNA) where: Base-Base interactions energy: -407.835 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.263 local terms energy: -140.995847 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -518.969063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.969063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707734 (E_RNA) where: Base-Base interactions energy: -383.688 where: short stacking energy: -147.738 Base-Backbone interact. energy: 1.269 local terms energy: -138.514833 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -512.119607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.039775 (E_RNA) where: Base-Base interactions energy: -384.735 where: short stacking energy: -142.940 Base-Backbone interact. energy: 0.532 local terms energy: -128.836749 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -41.482 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -462.124080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.124080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.015377 (E_RNA) where: Base-Base interactions energy: -343.435 where: short stacking energy: -128.256 Base-Backbone interact. energy: -1.265 local terms energy: -121.315428 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -30.913 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -615.616756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.616756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.163620 (E_RNA) where: Base-Base interactions energy: -441.951 where: short stacking energy: -170.079 Base-Backbone interact. energy: -0.001 local terms energy: -174.211974 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -52.440 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -604.869435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.111590 (E_RNA) where: Base-Base interactions energy: -441.670 where: short stacking energy: -173.794 Base-Backbone interact. energy: -0.000 local terms energy: -163.441575 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.831 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: 386 Temperature: 1.000000 Total energy: -597.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.605379 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.027 local terms energy: -153.262657 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -581.690205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.060931 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.036 local terms energy: -147.829141 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.813 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -549.976775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.778698 (E_RNA) where: Base-Base interactions energy: -414.122 where: short stacking energy: -153.426 Base-Backbone interact. energy: 1.653 local terms energy: -138.309081 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -538.479575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373992 (E_RNA) where: Base-Base interactions energy: -398.731 where: short stacking energy: -151.313 Base-Backbone interact. energy: 1.757 local terms energy: -142.399899 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -543.310634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.310634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192091 (E_RNA) where: Base-Base interactions energy: -409.914 where: short stacking energy: -151.509 Base-Backbone interact. energy: 3.622 local terms energy: -137.900018 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -40.340 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: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -515.966441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.966441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.978405 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -138.023 Base-Backbone interact. energy: -0.091 local terms energy: -140.345573 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 3.012 (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: 386 Temperature: 1.300000 Total energy: -518.358204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.358204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.206025 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -142.612 Base-Backbone interact. energy: 5.359 local terms energy: -138.148294 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -476.319781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.319781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.035241 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -139.128 Base-Backbone interact. energy: -0.692 local terms energy: -107.209111 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -614.115802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.115802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.210198 (E_RNA) where: Base-Base interactions energy: -448.574 where: short stacking energy: -172.452 Base-Backbone interact. energy: -0.004 local terms energy: -165.632130 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -599.582620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.582620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.108797 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.002 local terms energy: -160.629394 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.954 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -592.139154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.139154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.605657 (E_RNA) where: Base-Base interactions energy: -427.032 where: short stacking energy: -166.451 Base-Backbone interact. energy: -0.007 local terms energy: -165.566434 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.769 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -601.134469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.134469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.479136 (E_RNA) where: Base-Base interactions energy: -443.173 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.001 local terms energy: -158.750773 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -564.434105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.434105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.890675 (E_RNA) where: Base-Base interactions energy: -424.224 where: short stacking energy: -157.481 Base-Backbone interact. energy: 0.630 local terms energy: -141.554544 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -548.557871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.138823 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -148.707 Base-Backbone interact. energy: 3.960 local terms energy: -149.286513 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -534.006028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.891515 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.928 local terms energy: -138.873449 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -518.618144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.226990 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.883 local terms energy: -125.061495 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -40.112 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -517.977359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.926567 (E_RNA) where: Base-Base interactions energy: -388.764 where: short stacking energy: -145.817 Base-Backbone interact. energy: 0.162 local terms energy: -134.324875 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -36.323 Dist. restrs. and SS energy: 4.949 (S_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: 387 Temperature: 1.350000 Total energy: -471.770282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.770282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.666166 (E_RNA) where: Base-Base interactions energy: -359.587 where: short stacking energy: -136.452 Base-Backbone interact. energy: -0.226 local terms energy: -113.852425 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -37.265 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: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -610.963524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.963524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.392085 (E_RNA) where: Base-Base interactions energy: -447.587 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.003 local terms energy: -163.802584 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -50.239 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -617.075585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.075585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.366624 (E_RNA) where: Base-Base interactions energy: -448.521 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.001 local terms energy: -168.844566 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.505 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: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -590.005823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.698923 (E_RNA) where: Base-Base interactions energy: -435.900 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.637 local terms energy: -154.162847 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -47.152 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: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -589.007283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.007283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.338913 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -166.195 Base-Backbone interact. energy: -0.294 local terms energy: -147.765018 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -568.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294210 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.027 local terms energy: -144.459742 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -42.408 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -551.471286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.315878 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -156.476 Base-Backbone interact. energy: -0.170 local terms energy: -128.638161 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -524.827738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.827738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.688601 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -152.140 Base-Backbone interact. energy: 0.626 local terms energy: -115.716765 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -34.501 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: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -527.929145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.929145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.248543 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -139.724 Base-Backbone interact. energy: 0.149 local terms energy: -141.411266 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -504.575569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.575569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.336049 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -143.224 Base-Backbone interact. energy: -0.557 local terms energy: -135.795371 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -42.266 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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -495.621387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.621387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.064465 (E_RNA) where: Base-Base interactions energy: -368.428 where: short stacking energy: -133.480 Base-Backbone interact. energy: 1.569 local terms energy: -130.205749 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -607.516767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.516767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.065511 (E_RNA) where: Base-Base interactions energy: -450.862 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.002 local terms energy: -157.201968 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -52.483 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.184828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.653562 (E_RNA) where: Base-Base interactions energy: -436.763 where: short stacking energy: -166.277 Base-Backbone interact. energy: -0.002 local terms energy: -168.888651 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -598.126088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.516127 (E_RNA) where: Base-Base interactions energy: -436.227 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.121 local terms energy: -162.168516 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.961 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: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -563.897008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.897008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.543232 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -154.735 Base-Backbone interact. energy: 3.450 local terms energy: -145.137858 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -41.608 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -586.858868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.858868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.129356 (E_RNA) where: Base-Base interactions energy: -428.438 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.047 local terms energy: -158.644092 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.185 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: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -542.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.939861 (E_RNA) where: Base-Base interactions energy: -407.774 where: short stacking energy: -146.178 Base-Backbone interact. energy: -0.387 local terms energy: -134.778745 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -526.147948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.147948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.683956 (E_RNA) where: Base-Base interactions energy: -387.280 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.673 local terms energy: -139.731316 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -512.836988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.836988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554507 (E_RNA) where: Base-Base interactions energy: -386.368 where: short stacking energy: -134.162 Base-Backbone interact. energy: 0.107 local terms energy: -127.293203 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -36.652 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -507.199900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.199900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.376574 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -139.579 Base-Backbone interact. energy: 0.711 local terms energy: -129.420631 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 2.177 (S_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: 389 Temperature: 1.350000 Total energy: -474.107266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.107266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.093284 (E_RNA) where: Base-Base interactions energy: -352.547 where: short stacking energy: -130.058 Base-Backbone interact. energy: 1.569 local terms energy: -125.953571 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -617.582141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.582141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.712866 (E_RNA) where: Base-Base interactions energy: -455.655 where: short stacking energy: -172.932 Base-Backbone interact. energy: -0.001 local terms energy: -162.057188 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -50.126 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: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -611.498788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.498788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.988958 (E_RNA) where: Base-Base interactions energy: -443.944 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.001 local terms energy: -168.044891 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -51.865 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: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -604.074773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.413955 (E_RNA) where: Base-Base interactions energy: -435.502 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.002 local terms energy: -168.910376 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -53.494 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: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -572.256090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.256090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.535603 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -155.991 Base-Backbone interact. energy: 0.025 local terms energy: -148.220914 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -601.501157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.501157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611487 (E_RNA) where: Base-Base interactions energy: -440.267 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.124 local terms energy: -161.592570 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -554.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.091664 (E_RNA) where: Base-Base interactions energy: -414.584 where: short stacking energy: -155.207 Base-Backbone interact. energy: 0.287 local terms energy: -140.794475 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -39.769 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -519.195081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.195081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516283 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.068 local terms energy: -129.706645 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -516.187535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.187535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.719003 (E_RNA) where: Base-Base interactions energy: -396.364 where: short stacking energy: -151.006 Base-Backbone interact. energy: 1.555 local terms energy: -125.910082 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -511.857730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.857730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380287 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -141.984 Base-Backbone interact. energy: 0.357 local terms energy: -136.025745 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -476.649417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451272 (E_RNA) where: Base-Base interactions energy: -367.633 where: short stacking energy: -138.107 Base-Backbone interact. energy: 0.723 local terms energy: -113.541559 where: bonds (distance) C4'-P energy: -8.964 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -34.829 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: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -614.021488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.021488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.203870 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -176.368 Base-Backbone interact. energy: -0.000 local terms energy: -166.699070 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -46.584 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -602.783858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.783858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568318 (E_RNA) where: Base-Base interactions energy: -441.981 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -161.586171 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -51.079 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: 3, replica: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -607.230719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.700847 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.000 local terms energy: -163.407642 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -52.069 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: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -599.303640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634771 (E_RNA) where: Base-Base interactions energy: -445.007 where: short stacking energy: -176.093 Base-Backbone interact. energy: -0.003 local terms energy: -154.624800 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.481 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: 391 Temperature: 1.100000 Total energy: -556.232266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.702862 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -151.660 Base-Backbone interact. energy: 1.806 local terms energy: -140.800010 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -42.357 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: 391 Temperature: 1.150000 Total energy: -544.379368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.379368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750657 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -146.760 Base-Backbone interact. energy: -1.571 local terms energy: -150.318371 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -39.821 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -524.076541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.076541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.058805 (E_RNA) where: Base-Base interactions energy: -395.169 where: short stacking energy: -143.717 Base-Backbone interact. energy: 2.432 local terms energy: -132.321828 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.982 (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: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -528.028241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.028241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.639744 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -139.244 Base-Backbone interact. energy: -0.057 local terms energy: -138.086165 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.612 (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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -486.151664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.151664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.949788 (E_RNA) where: Base-Base interactions energy: -358.025 where: short stacking energy: -130.665 Base-Backbone interact. energy: 1.884 local terms energy: -132.808648 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 2.798 (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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -471.791725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.791725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.293307 (E_RNA) where: Base-Base interactions energy: -359.624 where: short stacking energy: -126.661 Base-Backbone interact. energy: 0.282 local terms energy: -114.364661 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -613.870516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.870516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.993497 (E_RNA) where: Base-Base interactions energy: -448.216 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.001 local terms energy: -165.776360 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.110 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -606.637292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.637292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.977833 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.578 local terms energy: -164.534730 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -50.182 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -607.230659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.230659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.394465 (E_RNA) where: Base-Base interactions energy: -447.753 where: short stacking energy: -169.078 Base-Backbone interact. energy: -0.003 local terms energy: -159.638865 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.293 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -592.286145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.577722 (E_RNA) where: Base-Base interactions energy: -437.105 where: short stacking energy: -166.074 Base-Backbone interact. energy: 0.612 local terms energy: -156.214535 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -560.903287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610377 (E_RNA) where: Base-Base interactions energy: -417.025 where: short stacking energy: -155.027 Base-Backbone interact. energy: 0.511 local terms energy: -145.096373 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -44.312 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: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -558.479008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356703 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.794 local terms energy: -143.303336 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -42.996 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -518.438429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.515225 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -138.633 Base-Backbone interact. energy: 2.879 local terms energy: -142.799838 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -517.171799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.171799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.540904 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -140.061 Base-Backbone interact. energy: 1.645 local terms energy: -130.105281 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.777 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -491.925705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.925705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910752 (E_RNA) where: Base-Base interactions energy: -374.247 where: short stacking energy: -137.569 Base-Backbone interact. energy: -0.517 local terms energy: -118.146648 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -452.122263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.122263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.933774 (E_RNA) where: Base-Base interactions energy: -346.566 where: short stacking energy: -128.748 Base-Backbone interact. energy: -0.848 local terms energy: -108.519681 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -618.914637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.914637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.241002 (E_RNA) where: Base-Base interactions energy: -447.215 where: short stacking energy: -169.502 Base-Backbone interact. energy: -0.083 local terms energy: -171.943001 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -603.949403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353125 (E_RNA) where: Base-Base interactions energy: -445.066 where: short stacking energy: -170.919 Base-Backbone interact. energy: -0.005 local terms energy: -159.282662 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.474 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -600.662824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.662824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.818241 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.004 local terms energy: -160.717770 where: bonds (distance) C4'-P energy: -31.707 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.291 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: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -585.465938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.465938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626775 (E_RNA) where: Base-Base interactions energy: -438.449 where: short stacking energy: -162.243 Base-Backbone interact. energy: 0.299 local terms energy: -147.476308 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -49.065 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -566.054807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.054807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.838782 (E_RNA) where: Base-Base interactions energy: -414.382 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.677 local terms energy: -151.780611 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -539.660710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.660710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.099755 (E_RNA) where: Base-Base interactions energy: -404.854 where: short stacking energy: -144.873 Base-Backbone interact. energy: 1.042 local terms energy: -136.288181 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -38.273 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: 393 Temperature: 1.200000 Total energy: -517.996794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.996794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.132247 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -150.409 Base-Backbone interact. energy: 1.323 local terms energy: -130.816764 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -41.743 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: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -497.218681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.218681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.270425 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.497 local terms energy: -118.407270 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -35.819 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: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -499.591105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.591105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.778008 (E_RNA) where: Base-Base interactions energy: -372.849 where: short stacking energy: -137.362 Base-Backbone interact. energy: 3.841 local terms energy: -132.769986 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -479.242225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.242225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.940637 (E_RNA) where: Base-Base interactions energy: -361.711 where: short stacking energy: -134.853 Base-Backbone interact. energy: -1.015 local terms energy: -119.214411 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -603.881163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.001848 (E_RNA) where: Base-Base interactions energy: -444.948 where: short stacking energy: -171.258 Base-Backbone interact. energy: -0.028 local terms energy: -159.025726 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -49.814 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -611.324996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.324996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.522594 (E_RNA) where: Base-Base interactions energy: -449.098 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.001 local terms energy: -162.423293 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.604 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: 394 Temperature: 1.000000 Total energy: -581.534902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.836791 (E_RNA) where: Base-Base interactions energy: -431.306 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.045 local terms energy: -151.049063 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -583.992681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245358 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.009 local terms energy: -152.564920 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -549.731646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.731646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.319840 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -151.938 Base-Backbone interact. energy: -0.750 local terms energy: -138.624079 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.690 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: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -556.621549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.621549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.211928 (E_RNA) where: Base-Base interactions energy: -409.949 where: short stacking energy: -146.791 Base-Backbone interact. energy: 0.051 local terms energy: -147.314717 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -40.979 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: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -507.291992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.291992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.737613 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.170 local terms energy: -134.673695 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -519.295269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.295269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.695184 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -139.850 Base-Backbone interact. energy: -0.501 local terms energy: -131.321981 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -502.007843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.007843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.783088 (E_RNA) where: Base-Base interactions energy: -377.518 where: short stacking energy: -132.655 Base-Backbone interact. energy: 0.190 local terms energy: -127.454981 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -478.318908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.318908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.153104 (E_RNA) where: Base-Base interactions energy: -372.992 where: short stacking energy: -127.471 Base-Backbone interact. energy: -0.243 local terms energy: -108.918711 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 3.834 (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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.177820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.177820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.554418 (E_RNA) where: Base-Base interactions energy: -446.917 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.003 local terms energy: -160.678883 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -606.354103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.354103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.594934 (E_RNA) where: Base-Base interactions energy: -451.460 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.006 local terms energy: -155.129474 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.101 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: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -592.271920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.271920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.468980 (E_RNA) where: Base-Base interactions energy: -444.356 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.200 local terms energy: -148.232798 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -590.535780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.535780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.898316 (E_RNA) where: Base-Base interactions energy: -440.425 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.003 local terms energy: -150.470073 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -551.430710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.064992 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -155.135 Base-Backbone interact. energy: 1.011 local terms energy: -138.462505 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.450 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: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -551.169073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286591 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -150.334 Base-Backbone interact. energy: -1.246 local terms energy: -146.851474 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -506.067329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.067329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.796400 (E_RNA) where: Base-Base interactions energy: -365.404 where: short stacking energy: -136.267 Base-Backbone interact. energy: -0.408 local terms energy: -142.984284 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -39.504 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: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -500.545512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.545512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.604343 (E_RNA) where: Base-Base interactions energy: -369.392 where: short stacking energy: -136.237 Base-Backbone interact. energy: -0.081 local terms energy: -132.131195 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -32.571 Dist. restrs. and SS energy: 1.059 (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: 395 Temperature: 1.300000 Total energy: -509.659887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.659887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.325856 (E_RNA) where: Base-Base interactions energy: -378.693 where: short stacking energy: -136.892 Base-Backbone interact. energy: 3.703 local terms energy: -135.336136 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -39.399 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -475.315529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.945659 (E_RNA) where: Base-Base interactions energy: -368.243 where: short stacking energy: -137.527 Base-Backbone interact. energy: -0.452 local terms energy: -108.251035 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -603.647976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.647976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.923256 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -171.128 Base-Backbone interact. energy: -0.001 local terms energy: -162.304854 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -609.425836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.562190 (E_RNA) where: Base-Base interactions energy: -445.316 where: short stacking energy: -173.158 Base-Backbone interact. energy: -0.167 local terms energy: -164.079650 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -52.265 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: 396 Temperature: 1.000000 Total energy: -604.086340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.086340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.507595 (E_RNA) where: Base-Base interactions energy: -445.158 where: short stacking energy: -169.133 Base-Backbone interact. energy: -0.045 local terms energy: -159.304354 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -577.470194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.470194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.650794 (E_RNA) where: Base-Base interactions energy: -435.401 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.308 local terms energy: -142.125447 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -543.530981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116114 (E_RNA) where: Base-Base interactions energy: -406.256 where: short stacking energy: -153.099 Base-Backbone interact. energy: -0.253 local terms energy: -137.607107 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -40.116 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -567.076743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.076743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.855792 (E_RNA) where: Base-Base interactions energy: -423.215 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.947 local terms energy: -143.693600 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -44.540 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -524.974288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.974288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412541 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.297 local terms energy: -142.465231 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 4.438 (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: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -502.067420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.455927 (E_RNA) where: Base-Base interactions energy: -375.978 where: short stacking energy: -143.690 Base-Backbone interact. energy: 1.187 local terms energy: -130.664956 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -485.549826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.549826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.389773 (E_RNA) where: Base-Base interactions energy: -359.149 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.552 local terms energy: -128.688884 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -510.252452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.252452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.031075 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -148.254 Base-Backbone interact. energy: 2.031 local terms energy: -119.194451 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -40.577 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: 1, replica: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -614.263289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.263289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.365761 (E_RNA) where: Base-Base interactions energy: -450.130 where: short stacking energy: -173.244 Base-Backbone interact. energy: -0.001 local terms energy: -164.234249 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -605.289021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.544318 (E_RNA) where: Base-Base interactions energy: -445.740 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.240 local terms energy: -159.977379 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -604.088233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.088233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.168820 (E_RNA) where: Base-Base interactions energy: -453.246 where: short stacking energy: -172.717 Base-Backbone interact. energy: -0.291 local terms energy: -150.632267 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -578.672027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.672027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.047712 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.175 local terms energy: -155.337801 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -31.520 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -548.380711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.083892 (E_RNA) where: Base-Base interactions energy: -396.248 where: short stacking energy: -147.483 Base-Backbone interact. energy: 0.693 local terms energy: -154.528949 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -43.048 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: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -566.692236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.692236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.412156 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -149.248 Base-Backbone interact. energy: 0.845 local terms energy: -149.456884 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -41.867 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: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -526.666531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.666531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.378212 (E_RNA) where: Base-Base interactions energy: -393.187 where: short stacking energy: -139.246 Base-Backbone interact. energy: -0.105 local terms energy: -134.087055 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -36.061 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -509.887462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.887462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.188053 (E_RNA) where: Base-Base interactions energy: -383.808 where: short stacking energy: -141.985 Base-Backbone interact. energy: 0.388 local terms energy: -127.768831 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 1.301 (S_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: 397 Temperature: 1.300000 Total energy: -493.849162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.849162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.910428 (E_RNA) where: Base-Base interactions energy: -375.067 where: short stacking energy: -136.167 Base-Backbone interact. energy: -0.528 local terms energy: -120.314992 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -34.185 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: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -510.448291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.448291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.922266 (E_RNA) where: Base-Base interactions energy: -376.904 where: short stacking energy: -134.511 Base-Backbone interact. energy: 0.985 local terms energy: -135.003104 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -38.575 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -613.010363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.010363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024653 (E_RNA) where: Base-Base interactions energy: -456.820 where: short stacking energy: -174.364 Base-Backbone interact. energy: -0.003 local terms energy: -156.201931 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -607.373831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.373831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.932158 (E_RNA) where: Base-Base interactions energy: -444.246 where: short stacking energy: -166.711 Base-Backbone interact. energy: -0.006 local terms energy: -163.680296 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -48.550 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: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -607.084054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.416194 (E_RNA) where: Base-Base interactions energy: -438.939 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.000 local terms energy: -168.477092 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -579.035945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455538 (E_RNA) where: Base-Base interactions energy: -426.285 where: short stacking energy: -160.082 Base-Backbone interact. energy: -0.316 local terms energy: -152.854588 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.157 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -564.740576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.740576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.670243 (E_RNA) where: Base-Base interactions energy: -414.127 where: short stacking energy: -160.629 Base-Backbone interact. energy: 3.311 local terms energy: -154.854232 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -540.933603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.933603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.565466 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -142.835 Base-Backbone interact. energy: 1.866 local terms energy: -140.439278 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -517.829040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.829040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.015656 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -139.718 Base-Backbone interact. energy: 0.773 local terms energy: -135.299738 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -516.868748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.868748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396472 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -137.662 Base-Backbone interact. energy: 2.360 local terms energy: -143.508981 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -507.817487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.817487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.245210 (E_RNA) where: Base-Base interactions energy: -370.577 where: short stacking energy: -141.126 Base-Backbone interact. energy: 0.649 local terms energy: -139.316828 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -491.988289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.988289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.174671 (E_RNA) where: Base-Base interactions energy: -374.679 where: short stacking energy: -131.111 Base-Backbone interact. energy: -0.000 local terms energy: -123.495708 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -614.281545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.281545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.442820 (E_RNA) where: Base-Base interactions energy: -447.018 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.004 local terms energy: -167.421669 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -51.156 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: 399 Temperature: 0.950000 Total energy: -612.675813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.675813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.768179 (E_RNA) where: Base-Base interactions energy: -447.677 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.281 local terms energy: -164.809554 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -598.843794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.843794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.019835 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -170.704 Base-Backbone interact. energy: -0.045 local terms energy: -157.451573 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -48.758 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -575.554459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.554459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.806658 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.028 local terms energy: -152.383328 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -551.977393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.977393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.645355 (E_RNA) where: Base-Base interactions energy: -411.969 where: short stacking energy: -152.580 Base-Backbone interact. energy: 3.959 local terms energy: -144.635048 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -519.207813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.207813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655069 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.140 local terms energy: -146.367122 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.426 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -524.993953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.953719 (E_RNA) where: Base-Base interactions energy: -390.048 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.223 local terms energy: -135.682631 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.477 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -522.699431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.699431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.422193 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.191 local terms energy: -149.284354 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -41.570 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -521.164952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.164952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.368958 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.907 local terms energy: -131.992552 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. 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: -497.658016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.658016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.039756 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -130.255 Base-Backbone interact. energy: -0.898 local terms energy: -132.244545 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -39.511 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -618.042358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.042358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.311905 (E_RNA) where: Base-Base interactions energy: -453.695 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.122 local terms energy: -164.495193 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -50.366 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: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -607.320066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.320066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.681800 (E_RNA) where: Base-Base interactions energy: -450.541 where: short stacking energy: -177.950 Base-Backbone interact. energy: -0.008 local terms energy: -157.132649 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -51.234 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -602.193232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.193232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457201 (E_RNA) where: Base-Base interactions energy: -443.688 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.013 local terms energy: -158.881479 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -578.640799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.640799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.907566 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.092 local terms energy: -146.646387 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -47.921 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -535.195731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.195731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.706048 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -148.188 Base-Backbone interact. energy: 7.539 local terms energy: -144.666429 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 1.510 (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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -526.862550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.862550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.995535 (E_RNA) where: Base-Base interactions energy: -398.782 where: short stacking energy: -150.807 Base-Backbone interact. energy: 0.472 local terms energy: -130.077110 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -42.778 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -520.044418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.044418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.141702 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -146.492 Base-Backbone interact. energy: 0.621 local terms energy: -131.713353 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -510.548195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.548195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.008040 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -144.747 Base-Backbone interact. energy: 2.975 local terms energy: -125.784292 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -37.617 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: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -505.766753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.999870 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -145.326 Base-Backbone interact. energy: 0.960 local terms energy: -120.056699 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -490.744060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.192354 (E_RNA) where: Base-Base interactions energy: -362.945 where: short stacking energy: -136.123 Base-Backbone interact. energy: 2.588 local terms energy: -135.835965 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -38.364 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -622.482415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.482415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.604070 (E_RNA) where: Base-Base interactions energy: -451.268 where: short stacking energy: -172.598 Base-Backbone interact. energy: -0.124 local terms energy: -171.212532 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -50.560 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -598.948610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.948610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407588 (E_RNA) where: Base-Base interactions energy: -438.755 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.001 local terms energy: -160.847801 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -606.620456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.620456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.827822 (E_RNA) where: Base-Base interactions energy: -435.312 where: short stacking energy: -168.364 Base-Backbone interact. energy: -0.291 local terms energy: -171.224705 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -33.672 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -51.722 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: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -585.817043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.240402 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.055 local terms energy: -147.801557 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -555.858435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.858435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420016 (E_RNA) where: Base-Base interactions energy: -409.700 where: short stacking energy: -147.847 Base-Backbone interact. energy: -1.558 local terms energy: -145.161865 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -532.792751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.792751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.086458 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -154.482 Base-Backbone interact. energy: 4.012 local terms energy: -135.258694 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -42.267 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -515.733453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.733453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.453140 (E_RNA) where: Base-Base interactions energy: -388.414 where: short stacking energy: -141.338 Base-Backbone interact. energy: 0.829 local terms energy: -128.915506 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.003 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -518.316733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.554311 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -139.979 Base-Backbone interact. energy: 1.730 local terms energy: -137.013105 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.119 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: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -500.182791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.182791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.021123 (E_RNA) where: Base-Base interactions energy: -383.832 where: short stacking energy: -138.716 Base-Backbone interact. energy: 4.584 local terms energy: -122.772590 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -485.817408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.817408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.707810 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -136.141 Base-Backbone interact. energy: 1.390 local terms energy: -124.974830 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -34.900 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: 402 Temperature: 0.900000 Total energy: -616.364939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.364939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.564406 (E_RNA) where: Base-Base interactions energy: -453.130 where: short stacking energy: -174.832 Base-Backbone interact. energy: -0.001 local terms energy: -163.432894 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.647 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: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -598.752295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.752295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266242 (E_RNA) where: Base-Base interactions energy: -441.441 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.009 local terms energy: -157.816876 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.396 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: 3, replica: 9 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -605.161783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.161783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.244267 (E_RNA) where: Base-Base interactions energy: -441.581 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.001 local terms energy: -163.713035 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -581.104119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412882 (E_RNA) where: Base-Base interactions energy: -428.163 where: short stacking energy: -165.620 Base-Backbone interact. energy: 2.667 local terms energy: -155.917080 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -552.813570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.813570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.982404 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -141.312 Base-Backbone interact. energy: -1.533 local terms energy: -149.174524 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -39.722 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -527.504706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.504706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.256828 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -143.741 Base-Backbone interact. energy: 0.587 local terms energy: -138.906733 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 1.752 (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: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -524.855870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.855870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944994 (E_RNA) where: Base-Base interactions energy: -392.681 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.303 local terms energy: -132.961698 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -41.476 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -509.352387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.352387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020730 (E_RNA) where: Base-Base interactions energy: -378.345 where: short stacking energy: -135.446 Base-Backbone interact. energy: 1.294 local terms energy: -132.969612 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 0.668 (S_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: 402 Temperature: 1.300000 Total energy: -501.949433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.949433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.732839 (E_RNA) where: Base-Base interactions energy: -374.624 where: short stacking energy: -137.011 Base-Backbone interact. energy: -0.034 local terms energy: -130.074818 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.628 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: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -484.942097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.942097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786452 (E_RNA) where: Base-Base interactions energy: -370.012 where: short stacking energy: -130.097 Base-Backbone interact. energy: -0.189 local terms energy: -115.585026 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.844 (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: 403 Temperature: 0.900000 Total energy: -613.019253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.019253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.197016 (E_RNA) where: Base-Base interactions energy: -457.423 where: short stacking energy: -175.677 Base-Backbone interact. energy: -0.000 local terms energy: -155.773758 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -48.956 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: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -604.231866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.231866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.559542 (E_RNA) where: Base-Base interactions energy: -433.996 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.216 local terms energy: -171.774806 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -595.080892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.080892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320819 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.001 local terms energy: -160.563876 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -564.141020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.526291 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.471 local terms energy: -147.022108 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -580.487033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.487033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.818366 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.008 local terms energy: -154.792711 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -537.640645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.640645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111750 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -144.342 Base-Backbone interact. energy: 2.047 local terms energy: -135.648119 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -38.886 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -520.322606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.322606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.759353 (E_RNA) where: Base-Base interactions energy: -399.823 where: short stacking energy: -145.505 Base-Backbone interact. energy: 2.833 local terms energy: -123.813306 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -496.274547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.274547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730294 (E_RNA) where: Base-Base interactions energy: -362.900 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.096 local terms energy: -135.826291 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -516.277873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.277873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.218757 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -140.661 Base-Backbone interact. energy: 4.631 local terms energy: -125.327071 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -36.117 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: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -489.198302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.198302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777087 (E_RNA) where: Base-Base interactions energy: -365.673 where: short stacking energy: -138.467 Base-Backbone interact. energy: 0.165 local terms energy: -126.269139 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -622.130690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.130690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.190494 (E_RNA) where: Base-Base interactions energy: -456.303 where: short stacking energy: -174.179 Base-Backbone interact. energy: -0.001 local terms energy: -166.106122 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -611.898318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.898318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.236278 (E_RNA) where: Base-Base interactions energy: -452.993 where: short stacking energy: -172.512 Base-Backbone interact. energy: -0.004 local terms energy: -159.239336 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -49.971 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: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -593.164852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.164852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.486578 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.283 local terms energy: -155.090095 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -52.363 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: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -572.539444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.261211 (E_RNA) where: Base-Base interactions energy: -423.620 where: short stacking energy: -157.845 Base-Backbone interact. energy: -1.367 local terms energy: -148.274388 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -40.914 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -581.469531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.601826 (E_RNA) where: Base-Base interactions energy: -435.817 where: short stacking energy: -167.555 Base-Backbone interact. energy: 0.718 local terms energy: -146.782746 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -524.083918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.083918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.417405 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.069 local terms energy: -133.604814 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -511.400898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.400898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.197446 (E_RNA) where: Base-Base interactions energy: -385.742 where: short stacking energy: -138.220 Base-Backbone interact. energy: 0.300 local terms energy: -127.755361 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 1.797 (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: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -512.650407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.650407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102252 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -134.388 Base-Backbone interact. energy: -0.137 local terms energy: -135.942490 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -39.853 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: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -501.742838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.742838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.884140 (E_RNA) where: Base-Base interactions energy: -377.381 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.024 local terms energy: -127.478988 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 3.141 (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: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -478.530141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.530141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.120171 (E_RNA) where: Base-Base interactions energy: -360.939 where: short stacking energy: -137.410 Base-Backbone interact. energy: 1.943 local terms energy: -124.124747 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 4.590 (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: 405 Temperature: 0.900000 Total energy: -615.997601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.997601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.176462 (E_RNA) where: Base-Base interactions energy: -452.324 where: short stacking energy: -172.153 Base-Backbone interact. energy: -0.001 local terms energy: -164.629316 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.284469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.284469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506694 (E_RNA) where: Base-Base interactions energy: -440.698 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.049 local terms energy: -160.457137 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -605.976058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.976058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.037212 (E_RNA) where: Base-Base interactions energy: -447.251 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.000 local terms energy: -158.785410 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.100 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -50.527 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: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -583.405074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.405074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.548835 (E_RNA) where: Base-Base interactions energy: -428.471 where: short stacking energy: -156.478 Base-Backbone interact. energy: -0.182 local terms energy: -154.960613 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -569.763851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.763851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.865341 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -158.657 Base-Backbone interact. energy: 1.390 local terms energy: -146.757753 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.227 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -532.071799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.071799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367711 (E_RNA) where: Base-Base interactions energy: -391.879 where: short stacking energy: -150.684 Base-Backbone interact. energy: -1.035 local terms energy: -142.770400 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -532.797287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.797287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670617 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -145.448 Base-Backbone interact. energy: 1.936 local terms energy: -139.615767 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -39.506 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -518.130514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.130514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.724133 (E_RNA) where: Base-Base interactions energy: -390.375 where: short stacking energy: -144.347 Base-Backbone interact. energy: -0.025 local terms energy: -129.324017 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -504.180502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.180502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.919827 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -138.273 Base-Backbone interact. energy: 4.853 local terms energy: -130.530054 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -485.994881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.994881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.701123 (E_RNA) where: Base-Base interactions energy: -370.276 where: short stacking energy: -131.407 Base-Backbone interact. energy: -0.141 local terms energy: -118.283987 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -34.923 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: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -605.874705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349172 (E_RNA) where: Base-Base interactions energy: -442.164 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.153 local terms energy: -164.032342 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -50.844 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -611.834699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.834699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.147289 (E_RNA) where: Base-Base interactions energy: -453.102 where: short stacking energy: -172.699 Base-Backbone interact. energy: -0.000 local terms energy: -159.246890 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -600.838966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.838966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.984502 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.006 local terms energy: -165.585765 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -36.637 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -592.321403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.321403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.428847 (E_RNA) where: Base-Base interactions energy: -436.622 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.003 local terms energy: -156.404029 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -530.212572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.662000 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -138.344 Base-Backbone interact. energy: 1.071 local terms energy: -141.530204 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -40.218 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: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -560.416283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.416283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.111023 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -158.441 Base-Backbone interact. energy: 3.312 local terms energy: -138.288291 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -531.127179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.464117 (E_RNA) where: Base-Base interactions energy: -387.522 where: short stacking energy: -142.493 Base-Backbone interact. energy: 0.303 local terms energy: -145.245917 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -42.327 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -525.782146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.782146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.610274 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -144.140 Base-Backbone interact. energy: 1.316 local terms energy: -129.995697 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -39.966 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -499.270487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.270487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.299266 (E_RNA) where: Base-Base interactions energy: -377.458 where: short stacking energy: -142.346 Base-Backbone interact. energy: 0.974 local terms energy: -126.814948 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -16.286 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -499.274348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.274348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.471061 (E_RNA) where: Base-Base interactions energy: -376.354 where: short stacking energy: -138.446 Base-Backbone interact. energy: -0.232 local terms energy: -124.885632 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -36.934 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: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -614.544159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.544159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.733931 (E_RNA) where: Base-Base interactions energy: -451.873 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.291 local terms energy: -162.569465 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -604.773992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.088129 (E_RNA) where: Base-Base interactions energy: -434.768 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.168 local terms energy: -170.152611 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -52.380 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -601.199206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.199206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.349017 (E_RNA) where: Base-Base interactions energy: -450.094 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.291 local terms energy: -151.616792 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -595.215449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.215449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.310169 (E_RNA) where: Base-Base interactions energy: -441.641 where: short stacking energy: -169.744 Base-Backbone interact. energy: -0.010 local terms energy: -155.398777 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -516.052178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.052178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.680491 (E_RNA) where: Base-Base interactions energy: -383.895 where: short stacking energy: -146.781 Base-Backbone interact. energy: 0.153 local terms energy: -136.939076 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -549.790977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.238637 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -155.835 Base-Backbone interact. energy: -1.128 local terms energy: -130.557224 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -533.698498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.698498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.607447 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -140.130 Base-Backbone interact. energy: 0.405 local terms energy: -138.641040 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -38.325 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -504.805329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821466 (E_RNA) where: Base-Base interactions energy: -385.627 where: short stacking energy: -140.512 Base-Backbone interact. energy: 1.856 local terms energy: -122.051149 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -37.344 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -503.958149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.958149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.289955 (E_RNA) where: Base-Base interactions energy: -369.995 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.397 local terms energy: -134.897873 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -34.854 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: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -491.835306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.835306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.150677 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -129.490 Base-Backbone interact. energy: -0.202 local terms energy: -125.831145 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 2.315 (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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -613.850895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.850895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.179728 (E_RNA) where: Base-Base interactions energy: -444.463 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.001 local terms energy: -169.730376 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.940999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.940999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179131 (E_RNA) where: Base-Base interactions energy: -439.840 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.001 local terms energy: -166.338302 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -52.125 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: 408 Temperature: 1.000000 Total energy: -594.135887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.135887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.259841 (E_RNA) where: Base-Base interactions energy: -438.048 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.008 local terms energy: -156.369745 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -597.435353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.435353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.783205 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.279 local terms energy: -163.206933 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -34.861 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -568.887203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.887203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.533156 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -155.241 Base-Backbone interact. energy: 1.367 local terms energy: -145.922227 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -41.211 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -525.231703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.568753 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -144.677 Base-Backbone interact. energy: 4.821 local terms energy: -141.337567 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.435 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: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -517.584368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.584368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.241302 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -141.591 Base-Backbone interact. energy: 2.068 local terms energy: -133.360883 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.605 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -518.533044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.533044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.251786 (E_RNA) where: Base-Base interactions energy: -385.121 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.671 local terms energy: -138.459829 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -518.238243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.238243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.196690 (E_RNA) where: Base-Base interactions energy: -374.474 where: short stacking energy: -129.583 Base-Backbone interact. energy: 0.284 local terms energy: -145.006354 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -38.933 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -501.115029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.115029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.645628 (E_RNA) where: Base-Base interactions energy: -372.780 where: short stacking energy: -136.835 Base-Backbone interact. energy: -0.998 local terms energy: -128.867520 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -36.790 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -616.278721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.278721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.704379 (E_RNA) where: Base-Base interactions energy: -442.958 where: short stacking energy: -175.650 Base-Backbone interact. energy: -0.018 local terms energy: -173.728161 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -50.782 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: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -603.115515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.115515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.162817 (E_RNA) where: Base-Base interactions energy: -449.944 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.019 local terms energy: -153.199878 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -599.469565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.469565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.939338 (E_RNA) where: Base-Base interactions energy: -443.453 where: short stacking energy: -170.853 Base-Backbone interact. energy: -0.003 local terms energy: -156.483537 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -51.513 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: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -596.033917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.269071 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.003 local terms energy: -149.656404 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -563.702571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.702571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.183245 (E_RNA) where: Base-Base interactions energy: -428.843 where: short stacking energy: -155.306 Base-Backbone interact. energy: 10.681 local terms energy: -146.021309 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -40.531 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -525.510362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.510362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143757 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -150.185 Base-Backbone interact. energy: 2.182 local terms energy: -139.648103 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -41.270 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: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -503.481179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.508222 (E_RNA) where: Base-Base interactions energy: -372.605 where: short stacking energy: -133.428 Base-Backbone interact. energy: 0.717 local terms energy: -133.620806 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 2.027 (S_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: 409 Temperature: 1.250000 Total energy: -514.811197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.811197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.455297 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -141.455 Base-Backbone interact. energy: 1.688 local terms energy: -132.787554 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.987 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: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -511.980265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.980265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.825355 (E_RNA) where: Base-Base interactions energy: -370.830 where: short stacking energy: -140.204 Base-Backbone interact. energy: 0.956 local terms energy: -145.114966 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -513.421489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.421489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.284002 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -142.717 Base-Backbone interact. energy: 2.468 local terms energy: -128.829940 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.738 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: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -615.984024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.984024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.627518 (E_RNA) where: Base-Base interactions energy: -445.677 where: short stacking energy: -168.538 Base-Backbone interact. energy: -0.536 local terms energy: -170.414714 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -607.652444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.652444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.024217 (E_RNA) where: Base-Base interactions energy: -437.721 where: short stacking energy: -166.971 Base-Backbone interact. energy: -0.010 local terms energy: -170.293559 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -29.014 tors. eta vs tors. theta energy: -50.254 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: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -603.439046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.439046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780163 (E_RNA) where: Base-Base interactions energy: -452.688 where: short stacking energy: -174.621 Base-Backbone interact. energy: -0.001 local terms energy: -151.091312 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -49.239 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: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -590.964486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.187652 (E_RNA) where: Base-Base interactions energy: -438.992 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.251 local terms energy: -152.457539 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.223 (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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -534.330746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.330746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.676161 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.056 local terms energy: -132.660838 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -38.711 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -560.659596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.659596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.389446 (E_RNA) where: Base-Base interactions energy: -424.947 where: short stacking energy: -156.581 Base-Backbone interact. energy: 2.332 local terms energy: -138.774850 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -39.177 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -515.971410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.971410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.319989 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -144.141 Base-Backbone interact. energy: 0.063 local terms energy: -125.613608 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 1.349 (S_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: 410 Temperature: 1.250000 Total energy: -500.884689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.884689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290922 (E_RNA) where: Base-Base interactions energy: -372.216 where: short stacking energy: -136.499 Base-Backbone interact. energy: 1.110 local terms energy: -131.185217 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -522.681137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.681137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.841508 (E_RNA) where: Base-Base interactions energy: -381.163 where: short stacking energy: -135.550 Base-Backbone interact. energy: -1.366 local terms energy: -140.313250 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -40.631 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: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -503.819158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.819158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236633 (E_RNA) where: Base-Base interactions energy: -377.478 where: short stacking energy: -140.614 Base-Backbone interact. energy: 0.158 local terms energy: -126.916253 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -39.952 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: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -615.659170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.659170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.907708 (E_RNA) where: Base-Base interactions energy: -452.549 where: short stacking energy: -177.290 Base-Backbone interact. energy: -0.001 local terms energy: -163.358019 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -51.503 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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -606.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.501970 (E_RNA) where: Base-Base interactions energy: -447.620 where: short stacking energy: -171.242 Base-Backbone interact. energy: -0.054 local terms energy: -158.828276 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.361 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: 9 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -604.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.528866 (E_RNA) where: Base-Base interactions energy: -439.297 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.795 local terms energy: -164.437648 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -49.362 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: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -600.466954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.466954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.729501 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -165.474 Base-Backbone interact. energy: -0.001 local terms energy: -165.107490 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -529.470479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.470479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.682987 (E_RNA) where: Base-Base interactions energy: -392.510 where: short stacking energy: -144.761 Base-Backbone interact. energy: 0.719 local terms energy: -139.892915 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -36.552 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -562.053150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.053150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917151 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -155.804 Base-Backbone interact. energy: 0.147 local terms energy: -145.804592 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -41.965 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -530.773649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.773649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.309954 (E_RNA) where: Base-Base interactions energy: -392.503 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.287 local terms energy: -138.519501 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -41.076 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -523.657951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.657951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.967504 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -140.642 Base-Backbone interact. energy: 1.542 local terms energy: -137.522568 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -41.515 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: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -520.553681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.553681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370155 (E_RNA) where: Base-Base interactions energy: -384.780 where: short stacking energy: -139.556 Base-Backbone interact. energy: 0.328 local terms energy: -137.918530 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 1.816 (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: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -478.975231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.975231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.285696 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -133.559 Base-Backbone interact. energy: 2.787 local terms energy: -113.889709 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -37.051 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: 1, replica: 10 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -618.251357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.251357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.637609 (E_RNA) where: Base-Base interactions energy: -445.331 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.280 local terms energy: -173.026228 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -593.892025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.892025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.254615 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -171.708 Base-Backbone interact. energy: -0.288 local terms energy: -154.660031 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -594.814589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.814589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.377065 (E_RNA) where: Base-Base interactions energy: -439.066 where: short stacking energy: -166.183 Base-Backbone interact. energy: -0.076 local terms energy: -156.429708 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -594.049791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234000 (E_RNA) where: Base-Base interactions energy: -439.978 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.002 local terms energy: -154.253674 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -568.880599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.763403 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.109 local terms energy: -146.380803 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -525.496449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.496449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.345479 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -139.686 Base-Backbone interact. energy: 0.323 local terms energy: -140.434524 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.718 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -534.980012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.980012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.748352 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -143.397 Base-Backbone interact. energy: 1.617 local terms energy: -143.583883 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -39.733 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -524.947797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.947797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.759867 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.113 local terms energy: -134.354650 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.812 (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: 412 Temperature: 1.300000 Total energy: -498.008339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.008339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.864619 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.023 local terms energy: -122.613135 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 2.856 (S_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: 412 Temperature: 1.350000 Total energy: -501.411872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.411872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.519711 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -140.808 Base-Backbone interact. energy: 0.908 local terms energy: -122.849484 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -38.864 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -610.890935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.890935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.361691 (E_RNA) where: Base-Base interactions energy: -445.809 where: short stacking energy: -167.381 Base-Backbone interact. energy: -0.602 local terms energy: -166.185513 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -599.114874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.114874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.314034 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -168.519 Base-Backbone interact. energy: -0.122 local terms energy: -156.463358 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -589.824060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.824060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.054791 (E_RNA) where: Base-Base interactions energy: -436.604 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.037 local terms energy: -153.413617 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.298 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: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -589.317447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.397716 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -163.518 Base-Backbone interact. energy: 0.448 local terms energy: -156.567501 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -568.313351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.313351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677618 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -155.701 Base-Backbone interact. energy: 1.326 local terms energy: -139.114969 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -523.729317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.072256 (E_RNA) where: Base-Base interactions energy: -381.218 where: short stacking energy: -138.282 Base-Backbone interact. energy: 0.065 local terms energy: -142.919119 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -36.843 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -539.548922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.548922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.662399 (E_RNA) where: Base-Base interactions energy: -397.848 where: short stacking energy: -137.382 Base-Backbone interact. energy: 0.563 local terms energy: -143.377827 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -41.359 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: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -510.870052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.428402 (E_RNA) where: Base-Base interactions energy: -381.865 where: short stacking energy: -145.390 Base-Backbone interact. energy: 1.004 local terms energy: -134.567269 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 4.558 (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: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -521.940276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.379513 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -136.984 Base-Backbone interact. energy: -0.882 local terms energy: -132.421901 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -38.430 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -487.910153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.910153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.141203 (E_RNA) where: Base-Base interactions energy: -368.106 where: short stacking energy: -136.853 Base-Backbone interact. energy: -0.310 local terms energy: -121.725959 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -37.383 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: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -613.740403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.740403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.939898 (E_RNA) where: Base-Base interactions energy: -445.952 where: short stacking energy: -174.549 Base-Backbone interact. energy: -0.006 local terms energy: -168.075092 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -52.132 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -604.812823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.812823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096571 (E_RNA) where: Base-Base interactions energy: -450.476 where: short stacking energy: -172.115 Base-Backbone interact. energy: -0.003 local terms energy: -154.723776 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -594.711837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.836613 (E_RNA) where: Base-Base interactions energy: -439.285 where: short stacking energy: -164.204 Base-Backbone interact. energy: -0.033 local terms energy: -155.517979 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -598.073027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.073027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.704311 (E_RNA) where: Base-Base interactions energy: -440.045 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.002 local terms energy: -158.657231 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -52.015 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -558.274004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802766 (E_RNA) where: Base-Base interactions energy: -422.920 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.657 local terms energy: -135.225896 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -527.930890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.930890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.634182 (E_RNA) where: Base-Base interactions energy: -397.635 where: short stacking energy: -148.992 Base-Backbone interact. energy: -0.833 local terms energy: -131.166601 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -36.649 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: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -502.873285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.873285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.949243 (E_RNA) where: Base-Base interactions energy: -370.151 where: short stacking energy: -141.923 Base-Backbone interact. energy: 2.317 local terms energy: -138.115446 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -503.869078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.869078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.082633 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -140.678 Base-Backbone interact. energy: -1.750 local terms energy: -111.905314 where: bonds (distance) C4'-P energy: -5.452 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -40.251 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: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -485.496400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.496400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.758191 (E_RNA) where: Base-Base interactions energy: -360.221 where: short stacking energy: -141.071 Base-Backbone interact. energy: 0.335 local terms energy: -128.872806 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 3.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -494.732732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.732732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497395 (E_RNA) where: Base-Base interactions energy: -375.287 where: short stacking energy: -137.472 Base-Backbone interact. energy: 3.598 local terms energy: -124.808336 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -39.107 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -602.276055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.739032 (E_RNA) where: Base-Base interactions energy: -441.303 where: short stacking energy: -169.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.434910 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -49.020 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: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -599.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392733 (E_RNA) where: Base-Base interactions energy: -436.501 where: short stacking energy: -173.257 Base-Backbone interact. energy: -1.204 local terms energy: -162.687732 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.919 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: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -593.418911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.527269 (E_RNA) where: Base-Base interactions energy: -438.831 where: short stacking energy: -164.844 Base-Backbone interact. energy: -0.054 local terms energy: -155.050547 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -594.428323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.672233 (E_RNA) where: Base-Base interactions energy: -434.652 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.251 local terms energy: -159.769132 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.047 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: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -557.455522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.060002 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -153.594 Base-Backbone interact. energy: 0.080 local terms energy: -143.700559 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -514.196265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.196265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.960873 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -142.072 Base-Backbone interact. energy: 2.654 local terms energy: -122.827733 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -37.325 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -509.574129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.758213 (E_RNA) where: Base-Base interactions energy: -375.720 where: short stacking energy: -141.278 Base-Backbone interact. energy: 3.051 local terms energy: -138.089495 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.928 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -513.129144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.147820 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -142.328 Base-Backbone interact. energy: -1.091 local terms energy: -134.729201 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 9.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -506.412481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.412481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020936 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -137.698 Base-Backbone interact. energy: -0.649 local terms energy: -128.575760 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -482.534722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.253973 (E_RNA) where: Base-Base interactions energy: -372.850 where: short stacking energy: -134.640 Base-Backbone interact. energy: 0.802 local terms energy: -115.206298 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -608.369238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.369238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.520051 (E_RNA) where: Base-Base interactions energy: -449.687 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.002 local terms energy: -158.831803 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -49.401 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -597.574559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.574559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.744804 (E_RNA) where: Base-Base interactions energy: -444.939 where: short stacking energy: -171.831 Base-Backbone interact. energy: -0.000 local terms energy: -152.805874 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -599.603076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.603076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.010815 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -167.989 Base-Backbone interact. energy: -0.002 local terms energy: -164.060386 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -51.117 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -594.193071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.193071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.713556 (E_RNA) where: Base-Base interactions energy: -430.838 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.063 local terms energy: -163.812075 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.844 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: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -515.815399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.815399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691946 (E_RNA) where: Base-Base interactions energy: -388.266 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.606 local terms energy: -129.819591 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 2.877 (S_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: 416 Temperature: 1.150000 Total energy: -547.112895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.112895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.111697 (E_RNA) where: Base-Base interactions energy: -401.814 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.247 local terms energy: -146.051072 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.999 (S_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: 416 Temperature: 1.200000 Total energy: -535.132687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.132687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.199190 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.668 local terms energy: -137.689692 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -40.423 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -511.921660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.921660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.383216 (E_RNA) where: Base-Base interactions energy: -380.721 where: short stacking energy: -138.044 Base-Backbone interact. energy: 1.281 local terms energy: -133.942888 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -502.368349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.368349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.351509 (E_RNA) where: Base-Base interactions energy: -389.838 where: short stacking energy: -133.008 Base-Backbone interact. energy: 12.686 local terms energy: -126.199747 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -501.049163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.049163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.305014 (E_RNA) where: Base-Base interactions energy: -367.840 where: short stacking energy: -141.990 Base-Backbone interact. energy: 1.706 local terms energy: -138.622735 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 3.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -606.430831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.430831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456148 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.577 local terms energy: -163.211663 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -50.352 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: 417 Temperature: 0.950000 Total energy: -605.931298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.931298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.236029 (E_RNA) where: Base-Base interactions energy: -449.794 where: short stacking energy: -170.776 Base-Backbone interact. energy: -0.002 local terms energy: -156.440585 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.447 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: 417 Temperature: 1.000000 Total energy: -603.928082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.928082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.309096 (E_RNA) where: Base-Base interactions energy: -441.708 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.050 local terms energy: -162.551236 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.323 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -590.233292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.233292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.649575 (E_RNA) where: Base-Base interactions energy: -433.750 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.047 local terms energy: -157.046653 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -531.830359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.830359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.702305 (E_RNA) where: Base-Base interactions energy: -400.895 where: short stacking energy: -143.813 Base-Backbone interact. energy: 0.932 local terms energy: -133.739334 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -547.980740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.390463 (E_RNA) where: Base-Base interactions energy: -417.006 where: short stacking energy: -148.988 Base-Backbone interact. energy: 2.167 local terms energy: -133.550609 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -40.890 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: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -530.829800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.829800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.440932 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -141.277 Base-Backbone interact. energy: -0.411 local terms energy: -131.105762 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -40.275 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: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -511.734713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.734713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.575594 (E_RNA) where: Base-Base interactions energy: -388.090 where: short stacking energy: -148.104 Base-Backbone interact. energy: 4.028 local terms energy: -129.513887 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -496.944951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.944951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.204520 (E_RNA) where: Base-Base interactions energy: -375.047 where: short stacking energy: -140.276 Base-Backbone interact. energy: 1.514 local terms energy: -124.671381 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -39.340 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: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -502.732153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.732153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203528 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -140.752 Base-Backbone interact. energy: 1.480 local terms energy: -134.751128 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -602.070005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.292250 (E_RNA) where: Base-Base interactions energy: -447.919 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.007 local terms energy: -154.366268 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -48.742 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -601.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.470212 (E_RNA) where: Base-Base interactions energy: -444.507 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.003 local terms energy: -156.960248 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -598.177216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.177216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.603006 (E_RNA) where: Base-Base interactions energy: -436.234 where: short stacking energy: -166.864 Base-Backbone interact. energy: -0.259 local terms energy: -162.110511 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -587.840769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.320114 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.037 local terms energy: -152.527263 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -529.102898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.102898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.848315 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -140.599 Base-Backbone interact. energy: -0.607 local terms energy: -145.820193 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -40.489 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: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -546.513671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.513671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.492823 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -144.743 Base-Backbone interact. energy: 1.175 local terms energy: -145.278374 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -40.857 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -521.076426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.076426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157246 (E_RNA) where: Base-Base interactions energy: -379.814 where: short stacking energy: -131.371 Base-Backbone interact. energy: -0.395 local terms energy: -142.948763 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -526.053868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.053868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885454 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -143.893 Base-Backbone interact. energy: 1.561 local terms energy: -129.422660 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -506.409458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.398587 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -141.724 Base-Backbone interact. energy: 6.151 local terms energy: -125.740185 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -10.864 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -35.472 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: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -500.612011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.612011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.006427 (E_RNA) where: Base-Base interactions energy: -390.128 where: short stacking energy: -140.370 Base-Backbone interact. energy: 1.589 local terms energy: -112.467826 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -41.296 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -602.320828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.320828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627687 (E_RNA) where: Base-Base interactions energy: -442.551 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.000 local terms energy: -160.076658 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -598.933843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.933843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.245051 (E_RNA) where: Base-Base interactions energy: -445.014 where: short stacking energy: -172.849 Base-Backbone interact. energy: -0.156 local terms energy: -154.075183 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -46.703 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: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.404016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.404016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.757582 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.001 local terms energy: -156.306253 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -49.520 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: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -578.430516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.699880 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.013 local terms energy: -147.893520 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.507 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -539.016999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.016999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.366852 (E_RNA) where: Base-Base interactions energy: -392.210 where: short stacking energy: -139.750 Base-Backbone interact. energy: 0.288 local terms energy: -148.445532 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -41.316 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -549.882981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437716 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -157.800 Base-Backbone interact. energy: 0.738 local terms energy: -134.845741 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -516.511369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.511369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.652200 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -145.552 Base-Backbone interact. energy: 0.192 local terms energy: -116.213871 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -528.027760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.027760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.550803 (E_RNA) where: Base-Base interactions energy: -398.571 where: short stacking energy: -145.166 Base-Backbone interact. energy: -0.030 local terms energy: -131.950241 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.647 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: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -508.087662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.087662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.055172 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -141.306 Base-Backbone interact. energy: 3.568 local terms energy: -135.747656 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -37.341 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -484.616571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.616571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.826766 (E_RNA) where: Base-Base interactions energy: -354.746 where: short stacking energy: -122.362 Base-Backbone interact. energy: -0.268 local terms energy: -130.987236 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -32.953 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -601.204670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.204670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.516668 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.003 local terms energy: -154.186643 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.581 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -605.936902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.936902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.314741 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -172.713 Base-Backbone interact. energy: -0.010 local terms energy: -167.242829 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -49.219 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -599.467796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.467796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.711977 (E_RNA) where: Base-Base interactions energy: -436.771 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.216 local terms energy: -162.749299 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -582.560184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.231087 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.003 local terms energy: -158.888919 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -555.913795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.913795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.163148 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -144.948 Base-Backbone interact. energy: 2.677 local terms energy: -140.697255 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -518.395544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.395544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.656454 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -138.119 Base-Backbone interact. energy: 2.460 local terms energy: -133.962741 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -533.761826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.761826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428117 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -146.815 Base-Backbone interact. energy: 0.325 local terms energy: -118.304392 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -40.374 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: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -516.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.546414 (E_RNA) where: Base-Base interactions energy: -391.060 where: short stacking energy: -144.033 Base-Backbone interact. energy: 4.027 local terms energy: -131.513318 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -491.953441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.953441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.637111 (E_RNA) where: Base-Base interactions energy: -369.751 where: short stacking energy: -138.072 Base-Backbone interact. energy: 1.182 local terms energy: -125.068304 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -488.816445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.816445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.181969 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -130.957 Base-Backbone interact. energy: -0.122 local terms energy: -104.467876 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -601.536237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.536237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624710 (E_RNA) where: Base-Base interactions energy: -444.006 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.002 local terms energy: -157.616682 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -50.925 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -606.643010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.643010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.134068 (E_RNA) where: Base-Base interactions energy: -444.861 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.002 local terms energy: -162.271387 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.287600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.287600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.909019 (E_RNA) where: Base-Base interactions energy: -437.214 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.108 local terms energy: -157.587732 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.508 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: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -589.447430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.447430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.907723 (E_RNA) where: Base-Base interactions energy: -436.003 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.003 local terms energy: -155.706300 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -559.246547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.175357 (E_RNA) where: Base-Base interactions energy: -416.680 where: short stacking energy: -154.181 Base-Backbone interact. energy: 1.334 local terms energy: -144.828909 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -547.684132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.440523 (E_RNA) where: Base-Base interactions energy: -416.561 where: short stacking energy: -153.580 Base-Backbone interact. energy: -0.303 local terms energy: -131.576446 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -42.071 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -511.550615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.550615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.055060 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -143.220 Base-Backbone interact. energy: -0.117 local terms energy: -131.439696 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.504 (S_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: 421 Temperature: 1.250000 Total energy: -524.386068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098306 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -141.394 Base-Backbone interact. energy: 5.294 local terms energy: -137.758987 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -40.265 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -508.219730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.219730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.787965 (E_RNA) where: Base-Base interactions energy: -383.239 where: short stacking energy: -135.568 Base-Backbone interact. energy: -0.183 local terms energy: -125.365749 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -37.931 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: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -495.870384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.307311 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -134.015 Base-Backbone interact. energy: 0.189 local terms energy: -128.003017 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -37.638 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: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -619.257885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.358213 (E_RNA) where: Base-Base interactions energy: -447.567 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -171.790826 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -50.485 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: 422 Temperature: 0.950000 Total energy: -604.959404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.959404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.005821 (E_RNA) where: Base-Base interactions energy: -439.174 where: short stacking energy: -165.834 Base-Backbone interact. energy: -0.041 local terms energy: -165.790768 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -27.115 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -597.274706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.685445 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -162.990342 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.369 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.832646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.832646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.308373 (E_RNA) where: Base-Base interactions energy: -430.572 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.005 local terms energy: -147.731460 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -49.486 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: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -565.117309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.644638 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -152.862 Base-Backbone interact. energy: -0.268 local terms energy: -144.778698 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -39.155 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: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -543.538020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.538020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.749756 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -146.002 Base-Backbone interact. energy: -0.612 local terms energy: -133.613900 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -40.767 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -519.060055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.060055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.299304 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -145.776 Base-Backbone interact. energy: -0.891 local terms energy: -140.263882 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -504.748078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.782713 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -136.519 Base-Backbone interact. energy: 0.105 local terms energy: -122.480317 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.842 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: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -491.516046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.516046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.556128 (E_RNA) where: Base-Base interactions energy: -368.712 where: short stacking energy: -130.281 Base-Backbone interact. energy: -0.726 local terms energy: -123.118572 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -487.920459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.920459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.897286 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -131.336 Base-Backbone interact. energy: 1.242 local terms energy: -129.699745 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.176657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.176657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406071 (E_RNA) where: Base-Base interactions energy: -442.098 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.007 local terms energy: -166.942959 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -601.362991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.508747 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.008 local terms energy: -164.179948 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -48.793 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: 423 Temperature: 1.000000 Total energy: -600.629083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.629083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.971647 (E_RNA) where: Base-Base interactions energy: -438.986 where: short stacking energy: -170.529 Base-Backbone interact. energy: 0.515 local terms energy: -163.091745 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -572.349607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768117 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -151.456 Base-Backbone interact. energy: 0.843 local terms energy: -150.470526 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -43.302 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: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -578.637099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.780814 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.348 local terms energy: -150.637849 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -533.297838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.297838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430709 (E_RNA) where: Base-Base interactions energy: -394.116 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.669 local terms energy: -141.645889 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 3.133 (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: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -527.814954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.255882 (E_RNA) where: Base-Base interactions energy: -383.559 where: short stacking energy: -130.406 Base-Backbone interact. energy: -0.480 local terms energy: -146.216779 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -40.942 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: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -497.514754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.514754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.370320 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -138.126 Base-Backbone interact. energy: -0.118 local terms energy: -125.626108 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -490.024834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.024834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.864625 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -137.221 Base-Backbone interact. energy: 1.811 local terms energy: -124.670119 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -40.882 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -481.947300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.947300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.549878 (E_RNA) where: Base-Base interactions energy: -370.159 where: short stacking energy: -140.284 Base-Backbone interact. energy: 2.963 local terms energy: -116.353603 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -34.477 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: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -612.381347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.381347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.546822 (E_RNA) where: Base-Base interactions energy: -450.387 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.023 local terms energy: -162.833410 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -608.166283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.166283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.848247 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.001 local terms energy: -160.769082 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.388 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: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -602.096088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.096088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.264355 (E_RNA) where: Base-Base interactions energy: -442.650 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.002 local terms energy: -159.972013 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -561.712932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.490297 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -156.958 Base-Backbone interact. energy: 1.058 local terms energy: -133.325787 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -40.460 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -548.309940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.309940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.103286 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.415 local terms energy: -136.931654 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -38.764 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: 6, replica: 2 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -568.824985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.824985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808778 (E_RNA) where: Base-Base interactions energy: -415.615 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.021 local terms energy: -154.172578 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.702 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -528.151429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.151429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.712632 (E_RNA) where: Base-Base interactions energy: -398.645 where: short stacking energy: -149.264 Base-Backbone interact. energy: -1.151 local terms energy: -129.915874 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -493.256038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.256038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.999025 (E_RNA) where: Base-Base interactions energy: -364.257 where: short stacking energy: -133.342 Base-Backbone interact. energy: 0.023 local terms energy: -130.764474 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -35.607 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: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -503.286816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.286816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.478549 (E_RNA) where: Base-Base interactions energy: -381.305 where: short stacking energy: -135.629 Base-Backbone interact. energy: 1.245 local terms energy: -124.418411 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -11.897 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.530 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: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -489.315720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.778902 (E_RNA) where: Base-Base interactions energy: -356.300 where: short stacking energy: -133.870 Base-Backbone interact. energy: -0.020 local terms energy: -136.458687 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -613.168014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.168014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.304461 (E_RNA) where: Base-Base interactions energy: -439.506 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.002 local terms energy: -173.797025 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -606.382135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.382135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.815176 (E_RNA) where: Base-Base interactions energy: -437.297 where: short stacking energy: -169.545 Base-Backbone interact. energy: -0.157 local terms energy: -169.360449 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -600.908443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.908443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.404007 (E_RNA) where: Base-Base interactions energy: -439.852 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.097 local terms energy: -161.455117 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -49.939 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: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -569.457252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.457252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995485 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -152.122 Base-Backbone interact. energy: -1.346 local terms energy: -147.205708 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -549.002598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.648794 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.758 local terms energy: -141.066070 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.758 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: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -525.709465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.709465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.998259 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -143.158 Base-Backbone interact. energy: 0.899 local terms energy: -129.659941 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -39.107 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -563.231025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.231025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412630 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -159.415 Base-Backbone interact. energy: -0.416 local terms energy: -147.259671 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -48.635 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -497.219060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.219060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.881943 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -132.160 Base-Backbone interact. energy: -0.140 local terms energy: -127.571256 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 1.663 (S_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: 425 Temperature: 1.300000 Total energy: -483.181071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.181071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.832970 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -136.475 Base-Backbone interact. energy: 2.537 local terms energy: -111.576607 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 1.652 (S_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: 425 Temperature: 1.350000 Total energy: -469.701112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.701112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.170795 (E_RNA) where: Base-Base interactions energy: -353.354 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.298 local terms energy: -119.518607 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.470 (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: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -609.999502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.999502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.450252 (E_RNA) where: Base-Base interactions energy: -440.344 where: short stacking energy: -169.565 Base-Backbone interact. energy: -0.001 local terms energy: -170.104919 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -50.427 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: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -610.396196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.396196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.542204 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.218 local terms energy: -165.665076 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.201 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: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -576.114862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.455812 (E_RNA) where: Base-Base interactions energy: -433.788 where: short stacking energy: -159.457 Base-Backbone interact. energy: 0.033 local terms energy: -143.701169 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -37.598 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: 426 Temperature: 1.050000 Total energy: -590.857631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.857631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234737 (E_RNA) where: Base-Base interactions energy: -431.042 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.002 local terms energy: -160.817261 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -557.641586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.641586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567275 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -150.883 Base-Backbone interact. energy: 1.818 local terms energy: -150.780799 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -40.419 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: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -530.846740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.846740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.451019 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.577 local terms energy: -140.088908 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -562.210256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.210256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357456 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.025 local terms energy: -136.462170 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -50.212 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -509.510017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.510017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.400740 (E_RNA) where: Base-Base interactions energy: -377.909 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.260 local terms energy: -133.232134 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -38.637 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -509.178747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.178747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.245203 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -140.498 Base-Backbone interact. energy: 1.316 local terms energy: -123.320382 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -484.005072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.005072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.120555 (E_RNA) where: Base-Base interactions energy: -370.685 where: short stacking energy: -132.602 Base-Backbone interact. energy: -0.266 local terms energy: -115.225456 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -617.856254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.856254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.100756 (E_RNA) where: Base-Base interactions energy: -445.651 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.002 local terms energy: -172.447948 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -597.958042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.188825 (E_RNA) where: Base-Base interactions energy: -443.481 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.000 local terms energy: -154.707125 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -586.874174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.874174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.445590 (E_RNA) where: Base-Base interactions energy: -425.463 where: short stacking energy: -151.246 Base-Backbone interact. energy: -0.423 local terms energy: -161.559398 where: bonds (distance) C4'-P energy: -32.306 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -43.584 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: 4, replica: 10 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -590.192906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.192906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685443 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -168.220 Base-Backbone interact. energy: -0.469 local terms energy: -155.069854 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -50.241 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -563.196002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.196002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.594768 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -151.950 Base-Backbone interact. energy: 0.470 local terms energy: -142.124812 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -559.815448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.815448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.116480 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -155.343 Base-Backbone interact. energy: -0.066 local terms energy: -145.166458 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 1.301 (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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -515.384709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.384709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.373602 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -141.818 Base-Backbone interact. energy: -0.572 local terms energy: -115.835159 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -37.641 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: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -514.115832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.399951 (E_RNA) where: Base-Base interactions energy: -384.001 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.169 local terms energy: -131.229798 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.966 Dist. restrs. and SS energy: 1.284 (S_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: 427 Temperature: 1.300000 Total energy: -508.724893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.724893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.323388 (E_RNA) where: Base-Base interactions energy: -384.204 where: short stacking energy: -135.446 Base-Backbone interact. energy: 2.596 local terms energy: -129.129681 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -485.404180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.404180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.296251 (E_RNA) where: Base-Base interactions energy: -362.312 where: short stacking energy: -133.403 Base-Backbone interact. energy: 0.327 local terms energy: -125.310718 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -609.064846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.064846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.447911 (E_RNA) where: Base-Base interactions energy: -445.228 where: short stacking energy: -172.812 Base-Backbone interact. energy: -0.528 local terms energy: -163.692041 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.128 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: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -612.580932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.580932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.705844 (E_RNA) where: Base-Base interactions energy: -452.060 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.002 local terms energy: -160.745893 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -51.795 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -575.512563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.512563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.798216 (E_RNA) where: Base-Base interactions energy: -423.492 where: short stacking energy: -156.809 Base-Backbone interact. energy: -0.876 local terms energy: -152.811373 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -42.013 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -590.417131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.417131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.572221 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.158 local terms energy: -158.475292 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.490 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -567.801936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.801936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166353 (E_RNA) where: Base-Base interactions energy: -420.300 where: short stacking energy: -154.518 Base-Backbone interact. energy: 1.193 local terms energy: -149.059352 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.579 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: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -553.908735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.908735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.968438 (E_RNA) where: Base-Base interactions energy: -414.359 where: short stacking energy: -145.343 Base-Backbone interact. energy: -0.866 local terms energy: -138.743334 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -40.746 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: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -531.984375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.984375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.220039 (E_RNA) where: Base-Base interactions energy: -394.805 where: short stacking energy: -149.043 Base-Backbone interact. energy: -1.133 local terms energy: -137.282750 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -40.446 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -525.715443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.715443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.468361 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -139.018 Base-Backbone interact. energy: -0.275 local terms energy: -134.456998 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -36.452 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -515.922526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.922526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.915663 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -138.819 Base-Backbone interact. energy: 0.030 local terms energy: -143.592377 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -39.256 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: 3 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -497.070676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.070676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.022916 (E_RNA) where: Base-Base interactions energy: -384.658 where: short stacking energy: -143.280 Base-Backbone interact. energy: 0.029 local terms energy: -113.393527 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -5.341 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -36.038 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: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -616.393571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.393571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.996141 (E_RNA) where: Base-Base interactions energy: -453.473 where: short stacking energy: -177.741 Base-Backbone interact. energy: -0.001 local terms energy: -163.521753 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -52.503 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: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -604.400141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482389 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.001 local terms energy: -167.576513 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -50.496 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: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -577.718406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.718406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.445005 (E_RNA) where: Base-Base interactions energy: -422.481 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.017 local terms energy: -155.947053 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -42.898 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: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -579.125189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.254948 (E_RNA) where: Base-Base interactions energy: -420.732 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.048 local terms energy: -158.475139 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -591.352170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.352170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.570789 (E_RNA) where: Base-Base interactions energy: -432.679 where: short stacking energy: -163.946 Base-Backbone interact. energy: -0.820 local terms energy: -158.072256 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -50.762 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: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -534.907149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.907149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.879660 (E_RNA) where: Base-Base interactions energy: -404.794 where: short stacking energy: -145.454 Base-Backbone interact. energy: 0.685 local terms energy: -131.770580 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -529.503930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.503930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.846115 (E_RNA) where: Base-Base interactions energy: -390.505 where: short stacking energy: -147.983 Base-Backbone interact. energy: 0.290 local terms energy: -139.631285 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -532.121343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.121343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904305 (E_RNA) where: Base-Base interactions energy: -393.544 where: short stacking energy: -144.887 Base-Backbone interact. energy: 3.222 local terms energy: -142.582487 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -42.703 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: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -526.952779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.952779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.918876 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -149.566 Base-Backbone interact. energy: 0.336 local terms energy: -140.124027 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -39.998 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: 3 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -494.519603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.519603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.569745 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -135.896 Base-Backbone interact. energy: 1.295 local terms energy: -133.124416 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -36.454 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: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.869525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.869525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.064525 (E_RNA) where: Base-Base interactions energy: -449.402 where: short stacking energy: -173.103 Base-Backbone interact. energy: -0.280 local terms energy: -162.705850 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -608.410633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.410633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.638193 (E_RNA) where: Base-Base interactions energy: -448.520 where: short stacking energy: -167.795 Base-Backbone interact. energy: -0.002 local terms energy: -161.337292 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -586.697695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.697695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.053395 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.239 local terms energy: -155.264622 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -49.518 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: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -570.508359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.733613 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.348 local terms energy: -143.221449 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.908 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: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -589.920761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.920761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.509673 (E_RNA) where: Base-Base interactions energy: -430.055 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.000 local terms energy: -160.454285 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.230 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: 6, replica: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -552.531225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.531225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264819 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -157.113 Base-Backbone interact. energy: 5.391 local terms energy: -146.983877 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -43.446 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: 430 Temperature: 1.200000 Total energy: -527.202191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422551 (E_RNA) where: Base-Base interactions energy: -386.304 where: short stacking energy: -146.953 Base-Backbone interact. energy: -0.296 local terms energy: -143.822642 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 3.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -517.021664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.021664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.464350 (E_RNA) where: Base-Base interactions energy: -379.483 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.786 local terms energy: -139.195370 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -518.908414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.908414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.459229 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.495 local terms energy: -126.075099 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -37.594 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: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -486.036011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493536 (E_RNA) where: Base-Base interactions energy: -380.675 where: short stacking energy: -143.284 Base-Backbone interact. energy: 1.629 local terms energy: -108.448012 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -39.362 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: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -610.335910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.335910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.833176 (E_RNA) where: Base-Base interactions energy: -446.479 where: short stacking energy: -172.259 Base-Backbone interact. energy: -0.044 local terms energy: -164.310161 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.220 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -590.715148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.715148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911910 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -162.376 Base-Backbone interact. energy: -0.163 local terms energy: -150.282066 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -47.891 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: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -614.461504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.461504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.615534 (E_RNA) where: Base-Base interactions energy: -453.112 where: short stacking energy: -172.663 Base-Backbone interact. energy: -0.001 local terms energy: -161.608997 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -565.332549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.332549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.858284 (E_RNA) where: Base-Base interactions energy: -417.336 where: short stacking energy: -158.636 Base-Backbone interact. energy: 0.145 local terms energy: -148.667948 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -42.098 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: 431 Temperature: 1.100000 Total energy: -588.562180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.772376 (E_RNA) where: Base-Base interactions energy: -427.262 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.004 local terms energy: -161.506253 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -540.245296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.245296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011149 (E_RNA) where: Base-Base interactions energy: -402.816 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.108 local terms energy: -141.087503 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -40.950 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -532.592924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.592924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842293 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.389 local terms energy: -146.557044 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 1.249 (S_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: 431 Temperature: 1.250000 Total energy: -511.835582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.835582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.541205 (E_RNA) where: Base-Base interactions energy: -388.092 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.409 local terms energy: -129.039597 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 5.706 (S_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: 431 Temperature: 1.300000 Total energy: -505.748067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.748067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.332782 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -141.929 Base-Backbone interact. energy: -0.564 local terms energy: -133.161130 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -482.878492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.878492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.421799 (E_RNA) where: Base-Base interactions energy: -353.412 where: short stacking energy: -136.126 Base-Backbone interact. energy: 0.738 local terms energy: -132.747303 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -595.475650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.475650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.586384 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.091 local terms energy: -157.164255 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -46.505 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: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -615.732234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.732234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.110798 (E_RNA) where: Base-Base interactions energy: -444.737 where: short stacking energy: -171.172 Base-Backbone interact. energy: -0.125 local terms energy: -171.249066 where: bonds (distance) C4'-P energy: -34.111 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -52.202 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -591.450579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.964972 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.017 local terms energy: -159.182396 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -51.505 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: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -564.678983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.678983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.126046 (E_RNA) where: Base-Base interactions energy: -424.155 where: short stacking energy: -155.535 Base-Backbone interact. energy: -1.164 local terms energy: -140.807621 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -592.845576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.845576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.477878 (E_RNA) where: Base-Base interactions energy: -436.243 where: short stacking energy: -165.910 Base-Backbone interact. energy: -0.003 local terms energy: -157.232055 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.539 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -557.194355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.194355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.616808 (E_RNA) where: Base-Base interactions energy: -414.234 where: short stacking energy: -150.630 Base-Backbone interact. energy: 1.460 local terms energy: -144.842526 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -38.767 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: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -529.424635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.424635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.131604 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -147.374 Base-Backbone interact. energy: 0.294 local terms energy: -126.631450 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -36.122 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: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -519.286496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.286496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456755 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -143.805 Base-Backbone interact. energy: 1.291 local terms energy: -134.615250 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -513.247779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.247779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.276180 (E_RNA) where: Base-Base interactions energy: -385.907 where: short stacking energy: -141.016 Base-Backbone interact. energy: -0.574 local terms energy: -129.795680 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -35.686 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -481.984297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.984297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.355325 (E_RNA) where: Base-Base interactions energy: -366.458 where: short stacking energy: -131.726 Base-Backbone interact. energy: 1.811 local terms energy: -118.707538 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -33.965 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: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -599.786518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.786518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.238144 (E_RNA) where: Base-Base interactions energy: -443.167 where: short stacking energy: -167.958 Base-Backbone interact. energy: -0.742 local terms energy: -156.328462 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -51.350 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: 7 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -597.021235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.021235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.117938 (E_RNA) where: Base-Base interactions energy: -444.061 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.124 local terms energy: -152.933545 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -597.941013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.941013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250677 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -161.540 Base-Backbone interact. energy: -0.575 local terms energy: -165.801965 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -587.329239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.329239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589157 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -167.618 Base-Backbone interact. energy: -0.282 local terms energy: -149.549413 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -564.222656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.222656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794084 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -154.600 Base-Backbone interact. energy: -0.705 local terms energy: -146.833541 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -39.127 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: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -541.199888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.199888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.342852 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -144.156 Base-Backbone interact. energy: 0.631 local terms energy: -139.610287 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -40.669 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -562.940765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.940765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.223149 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -151.788 Base-Backbone interact. energy: 0.007 local terms energy: -140.584343 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -519.839718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.839718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.030591 (E_RNA) where: Base-Base interactions energy: -373.452 where: short stacking energy: -134.847 Base-Backbone interact. energy: -0.256 local terms energy: -147.322409 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -35.988 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -493.780396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.780396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.448041 (E_RNA) where: Base-Base interactions energy: -372.404 where: short stacking energy: -137.652 Base-Backbone interact. energy: 1.711 local terms energy: -124.755102 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -492.547574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.547574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.000635 (E_RNA) where: Base-Base interactions energy: -365.578 where: short stacking energy: -131.242 Base-Backbone interact. energy: 0.124 local terms energy: -130.545825 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -603.191106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.191106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.293858 (E_RNA) where: Base-Base interactions energy: -436.868 where: short stacking energy: -163.658 Base-Backbone interact. energy: -0.122 local terms energy: -166.303539 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -48.358 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: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -583.266033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.344946 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.256 local terms energy: -150.733858 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.540 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: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -591.531806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068080 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -167.012 Base-Backbone interact. energy: -0.492 local terms energy: -156.121619 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -592.558762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.558762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.099261 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.004 local terms energy: -154.301372 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -539.017906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404369 (E_RNA) where: Base-Base interactions energy: -393.907 where: short stacking energy: -144.322 Base-Backbone interact. energy: -0.318 local terms energy: -146.179321 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -42.149 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: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -548.199051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357968 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -151.928 Base-Backbone interact. energy: 3.244 local terms energy: -130.976491 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -522.813453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.813453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.014698 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -147.093 Base-Backbone interact. energy: 3.887 local terms energy: -135.955846 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -521.409738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370332 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -144.349 Base-Backbone interact. energy: 2.026 local terms energy: -124.904540 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -40.918 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -491.916431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.916431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.595301 (E_RNA) where: Base-Base interactions energy: -383.760 where: short stacking energy: -139.012 Base-Backbone interact. energy: -0.438 local terms energy: -108.397212 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -36.906 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: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -482.539017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.539017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.637817 (E_RNA) where: Base-Base interactions energy: -362.060 where: short stacking energy: -139.574 Base-Backbone interact. energy: 1.136 local terms energy: -123.713753 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -612.537336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.537336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.793523 (E_RNA) where: Base-Base interactions energy: -447.580 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.001 local terms energy: -165.212632 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.934 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -604.361575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.361575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.700778 (E_RNA) where: Base-Base interactions energy: -444.372 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.000 local terms energy: -160.328002 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -582.398446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.398446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741351 (E_RNA) where: Base-Base interactions energy: -428.199 where: short stacking energy: -163.758 Base-Backbone interact. energy: -0.051 local terms energy: -154.492185 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -600.788022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.788022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.856036 (E_RNA) where: Base-Base interactions energy: -444.301 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.123 local terms energy: -156.432561 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -52.032 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: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -540.412808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.412808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.729901 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -143.188 Base-Backbone interact. energy: 0.223 local terms energy: -130.460905 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -38.054 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: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -554.544588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.546821 (E_RNA) where: Base-Base interactions energy: -416.019 where: short stacking energy: -147.941 Base-Backbone interact. energy: 0.618 local terms energy: -140.146016 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -521.703179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.703179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.655087 (E_RNA) where: Base-Base interactions energy: -382.457 where: short stacking energy: -146.423 Base-Backbone interact. energy: -0.226 local terms energy: -141.240384 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -509.040752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.853016 (E_RNA) where: Base-Base interactions energy: -372.657 where: short stacking energy: -130.868 Base-Backbone interact. energy: 0.568 local terms energy: -137.763735 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.812 (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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -515.781704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.781704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.353140 (E_RNA) where: Base-Base interactions energy: -382.094 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.185 local terms energy: -135.074489 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -38.688 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -497.189623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.189623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.112053 (E_RNA) where: Base-Base interactions energy: -377.504 where: short stacking energy: -136.944 Base-Backbone interact. energy: 2.521 local terms energy: -123.129552 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -34.960 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: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -619.463641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.463641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.883992 (E_RNA) where: Base-Base interactions energy: -449.954 where: short stacking energy: -175.332 Base-Backbone interact. energy: -0.157 local terms energy: -169.773342 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.712 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: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.846836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.846836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.261962 (E_RNA) where: Base-Base interactions energy: -436.326 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.317 local terms energy: -162.285211 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -586.137101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.137101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819778 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.230 local terms energy: -161.357274 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -51.588 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: 436 Temperature: 1.050000 Total energy: -606.218585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.218585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.598302 (E_RNA) where: Base-Base interactions energy: -447.702 where: short stacking energy: -174.311 Base-Backbone interact. energy: -0.004 local terms energy: -158.892939 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -572.723051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.723051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804251 (E_RNA) where: Base-Base interactions energy: -430.790 where: short stacking energy: -160.452 Base-Backbone interact. energy: -1.728 local terms energy: -143.707696 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -42.399 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -544.297247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.297247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.235606 (E_RNA) where: Base-Base interactions energy: -408.230 where: short stacking energy: -149.171 Base-Backbone interact. energy: 0.958 local terms energy: -137.962996 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -39.123 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: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -508.710717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.710717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383830 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -136.533 Base-Backbone interact. energy: 0.444 local terms energy: -139.005415 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -509.649918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.649918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.590773 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -139.923 Base-Backbone interact. energy: 1.285 local terms energy: -119.758145 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -496.403683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.403683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.326251 (E_RNA) where: Base-Base interactions energy: -368.139 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.125 local terms energy: -130.062547 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -33.291 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: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -511.703198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.904880 (E_RNA) where: Base-Base interactions energy: -385.319 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.227 local terms energy: -127.359053 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -37.762 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -616.352291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.352291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.407371 (E_RNA) where: Base-Base interactions energy: -446.437 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.629 local terms energy: -169.341200 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -601.533964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.533964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.783479 (E_RNA) where: Base-Base interactions energy: -443.418 where: short stacking energy: -166.833 Base-Backbone interact. energy: -0.136 local terms energy: -158.228804 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -603.019810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.078485 (E_RNA) where: Base-Base interactions energy: -437.380 where: short stacking energy: -162.788 Base-Backbone interact. energy: -0.210 local terms energy: -166.633785 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -574.633412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.633412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.983610 (E_RNA) where: Base-Base interactions energy: -430.739 where: short stacking energy: -153.578 Base-Backbone interact. energy: -0.047 local terms energy: -144.895418 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -584.103703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.103703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.534514 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -170.183 Base-Backbone interact. energy: -0.004 local terms energy: -156.205967 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -525.564608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.564608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.232438 (E_RNA) where: Base-Base interactions energy: -387.345 where: short stacking energy: -137.572 Base-Backbone interact. energy: 0.074 local terms energy: -139.962022 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -523.875639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.875639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.892711 (E_RNA) where: Base-Base interactions energy: -378.474 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.378 local terms energy: -148.863638 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -514.609213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.181900 (E_RNA) where: Base-Base interactions energy: -382.297 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.057 local terms energy: -132.827458 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -35.926 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -504.866819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.866819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.036160 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -147.856 Base-Backbone interact. energy: -1.273 local terms energy: -125.516837 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -9.007 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.169 (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: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -525.244409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.492212 (E_RNA) where: Base-Base interactions energy: -402.347 where: short stacking energy: -152.861 Base-Backbone interact. energy: 1.371 local terms energy: -125.516214 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 1.248 (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: 438 Temperature: 0.900000 Total energy: -618.216568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.216568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.359421 (E_RNA) where: Base-Base interactions energy: -448.236 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.041 local terms energy: -170.082057 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -52.704 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -593.790828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.313334 (E_RNA) where: Base-Base interactions energy: -445.703 where: short stacking energy: -164.072 Base-Backbone interact. energy: -0.150 local terms energy: -148.459959 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -600.938688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.938688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.105941 (E_RNA) where: Base-Base interactions energy: -437.365 where: short stacking energy: -171.475 Base-Backbone interact. energy: -0.614 local terms energy: -163.173702 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -583.867703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.867703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.084530 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.510 local terms energy: -150.301854 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -40.748 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: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -581.534167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.534167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.902510 (E_RNA) where: Base-Base interactions energy: -422.659 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.010 local terms energy: -159.232861 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -51.267 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: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -538.326967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.326967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.332620 (E_RNA) where: Base-Base interactions energy: -400.948 where: short stacking energy: -141.687 Base-Backbone interact. energy: 3.472 local terms energy: -141.856765 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -527.051822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.051822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.957467 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.644 local terms energy: -131.347837 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -38.771 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -509.591220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.591220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122227 (E_RNA) where: Base-Base interactions energy: -387.312 where: short stacking energy: -142.395 Base-Backbone interact. energy: 0.657 local terms energy: -127.466721 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -525.970026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.970026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298135 (E_RNA) where: Base-Base interactions energy: -393.866 where: short stacking energy: -149.544 Base-Backbone interact. energy: 3.278 local terms energy: -136.710691 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 1.328 (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: 438 Temperature: 1.350000 Total energy: -509.109036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.109036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058232 (E_RNA) where: Base-Base interactions energy: -374.100 where: short stacking energy: -135.174 Base-Backbone interact. energy: 1.090 local terms energy: -137.048088 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -35.196 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: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -615.104707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.104707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.242776 (E_RNA) where: Base-Base interactions energy: -445.022 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.001 local terms energy: -170.450872 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -593.714585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.714585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.481743 (E_RNA) where: Base-Base interactions energy: -451.077 where: short stacking energy: -168.587 Base-Backbone interact. energy: -0.001 local terms energy: -143.403239 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -45.764 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: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -599.470324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.470324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.628990 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -167.867 Base-Backbone interact. energy: -0.004 local terms energy: -160.224591 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -590.584507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023622 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -167.510 Base-Backbone interact. energy: -0.674 local terms energy: -155.442937 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -51.560 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: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -554.113943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.113943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.443917 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -147.591 Base-Backbone interact. energy: 1.187 local terms energy: -138.880101 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -515.982099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.984485 (E_RNA) where: Base-Base interactions energy: -389.118 where: short stacking energy: -146.558 Base-Backbone interact. energy: 2.575 local terms energy: -130.441285 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -36.523 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: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -518.516056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.516056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.402124 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.514 local terms energy: -123.098988 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.033 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -530.310420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.310420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.882857 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -150.540 Base-Backbone interact. energy: 0.082 local terms energy: -119.558891 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -39.851 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: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -510.431046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.431046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687623 (E_RNA) where: Base-Base interactions energy: -387.486 where: short stacking energy: -138.011 Base-Backbone interact. energy: 1.225 local terms energy: -125.426658 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -41.600 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -489.087638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.677395 (E_RNA) where: Base-Base interactions energy: -380.023 where: short stacking energy: -143.992 Base-Backbone interact. energy: 3.066 local terms energy: -112.720058 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -36.830 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: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -600.512767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.512767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549447 (E_RNA) where: Base-Base interactions energy: -448.099 where: short stacking energy: -168.216 Base-Backbone interact. energy: -0.000 local terms energy: -152.450442 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -600.566266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.566266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.742801 (E_RNA) where: Base-Base interactions energy: -435.848 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.001 local terms energy: -164.893808 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -35.459 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -598.627469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749028 (E_RNA) where: Base-Base interactions energy: -444.413 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.001 local terms energy: -156.816209 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -597.439277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.439277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646038 (E_RNA) where: Base-Base interactions energy: -447.299 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.003 local terms energy: -150.950652 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -553.897462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.297108 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -154.478 Base-Backbone interact. energy: 3.121 local terms energy: -138.189820 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -526.932746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.932746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.750982 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.807 local terms energy: -130.506704 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -38.891 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -544.626603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.309789 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.449 local terms energy: -129.804710 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -41.153 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -530.889662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.889662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658415 (E_RNA) where: Base-Base interactions energy: -392.666 where: short stacking energy: -141.162 Base-Backbone interact. energy: -0.655 local terms energy: -138.337241 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -37.094 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: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -502.058082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.058082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.808246 (E_RNA) where: Base-Base interactions energy: -366.957 where: short stacking energy: -139.425 Base-Backbone interact. energy: -0.787 local terms energy: -137.064396 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -36.547 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -512.622991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.622991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.999779 (E_RNA) where: Base-Base interactions energy: -382.667 where: short stacking energy: -142.066 Base-Backbone interact. energy: 5.295 local terms energy: -135.627653 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -36.695 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: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -613.031908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.031908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.231591 (E_RNA) where: Base-Base interactions energy: -443.436 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.158 local terms energy: -170.157748 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -608.017077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.017077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145922 (E_RNA) where: Base-Base interactions energy: -445.005 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.045 local terms energy: -163.096226 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.711 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -600.776792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071370 (E_RNA) where: Base-Base interactions energy: -447.021 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.157 local terms energy: -153.893379 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -592.727795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.086598 (E_RNA) where: Base-Base interactions energy: -432.209 where: short stacking energy: -165.201 Base-Backbone interact. energy: -0.051 local terms energy: -160.826126 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -50.116 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -553.942350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.942350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.377380 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -147.866 Base-Backbone interact. energy: 0.732 local terms energy: -140.853488 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -529.296170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.651752 (E_RNA) where: Base-Base interactions energy: -386.862 where: short stacking energy: -134.277 Base-Backbone interact. energy: 2.488 local terms energy: -145.278014 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -39.489 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.467592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.467592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767441 (E_RNA) where: Base-Base interactions energy: -417.419 where: short stacking energy: -158.703 Base-Backbone interact. energy: -1.224 local terms energy: -140.123706 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -522.431841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.431841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.345657 (E_RNA) where: Base-Base interactions energy: -381.966 where: short stacking energy: -141.643 Base-Backbone interact. energy: -0.350 local terms energy: -141.029495 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.647 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: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -502.251161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.251161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.072691 (E_RNA) where: Base-Base interactions energy: -370.673 where: short stacking energy: -130.502 Base-Backbone interact. energy: -0.124 local terms energy: -132.275820 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -33.953 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: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -506.357516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.357516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.939168 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -140.757 Base-Backbone interact. energy: 1.233 local terms energy: -119.505636 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.196469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.196469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.335619 (E_RNA) where: Base-Base interactions energy: -449.130 where: short stacking energy: -175.023 Base-Backbone interact. energy: -0.001 local terms energy: -155.204635 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -50.171 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -598.347258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.347258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.459095 (E_RNA) where: Base-Base interactions energy: -445.925 where: short stacking energy: -167.835 Base-Backbone interact. energy: -0.534 local terms energy: -151.999901 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -599.704446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.704446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.038105 (E_RNA) where: Base-Base interactions energy: -435.709 where: short stacking energy: -163.885 Base-Backbone interact. energy: -0.001 local terms energy: -164.370981 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -580.814066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.814066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903406 (E_RNA) where: Base-Base interactions energy: -430.973 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.006 local terms energy: -151.077479 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -541.699021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.699021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.872390 (E_RNA) where: Base-Base interactions energy: -402.757 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.400 local terms energy: -139.716261 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -40.591 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: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -536.288007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090902 (E_RNA) where: Base-Base interactions energy: -400.802 where: short stacking energy: -150.835 Base-Backbone interact. energy: 0.357 local terms energy: -137.592061 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -550.955970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.955970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.989191 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -158.452 Base-Backbone interact. energy: -0.023 local terms energy: -141.372965 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -42.143 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -506.229494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.084335 (E_RNA) where: Base-Base interactions energy: -376.607 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.627 local terms energy: -132.850400 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -516.640329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.640329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.555557 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -144.011 Base-Backbone interact. energy: 1.293 local terms energy: -120.607976 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -37.589 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -491.614698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.614698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.855458 (E_RNA) where: Base-Base interactions energy: -377.173 where: short stacking energy: -137.130 Base-Backbone interact. energy: 0.213 local terms energy: -120.895181 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 6.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -608.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.551445 (E_RNA) where: Base-Base interactions energy: -452.272 where: short stacking energy: -173.208 Base-Backbone interact. energy: -0.001 local terms energy: -156.278385 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.074 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: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -614.636915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.636915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.840790 (E_RNA) where: Base-Base interactions energy: -450.367 where: short stacking energy: -169.352 Base-Backbone interact. energy: -0.213 local terms energy: -164.260798 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -49.902 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: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -594.346224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.777493 (E_RNA) where: Base-Base interactions energy: -439.586 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.002 local terms energy: -155.255853 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -576.886337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.886337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784320 (E_RNA) where: Base-Base interactions energy: -420.258 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.006 local terms energy: -157.520439 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -538.158398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.158398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664876 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -146.073 Base-Backbone interact. energy: 0.338 local terms energy: -140.320168 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -558.905808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.649077 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.854 local terms energy: -141.912893 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -543.015215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.015215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.561232 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -157.719 Base-Backbone interact. energy: 3.389 local terms energy: -132.672940 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -530.636065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.636065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.151410 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -149.839 Base-Backbone interact. energy: 3.835 local terms energy: -132.341580 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -39.724 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -516.083716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.083716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.030566 (E_RNA) where: Base-Base interactions energy: -389.910 where: short stacking energy: -142.901 Base-Backbone interact. energy: 1.113 local terms energy: -129.232953 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 1.947 (S_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: 443 Temperature: 1.350000 Total energy: -493.542540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.542540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.938521 (E_RNA) where: Base-Base interactions energy: -365.533 where: short stacking energy: -134.496 Base-Backbone interact. energy: 1.527 local terms energy: -130.932884 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -35.932 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: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -615.861780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.861780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.518075 (E_RNA) where: Base-Base interactions energy: -456.097 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.004 local terms energy: -160.416621 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -51.122 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: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -602.852150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.852150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.148211 (E_RNA) where: Base-Base interactions energy: -439.864 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.411 local terms energy: -162.873288 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -603.661049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.661049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879781 (E_RNA) where: Base-Base interactions energy: -435.357 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.290 local terms energy: -168.233243 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -33.805 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -47.206 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: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -587.805639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.805639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.326560 (E_RNA) where: Base-Base interactions energy: -432.493 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.094 local terms energy: -155.738883 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -539.997412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.539792 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -148.756 Base-Backbone interact. energy: 0.214 local terms energy: -140.346900 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -38.023 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: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -526.267192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.267192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.087401 (E_RNA) where: Base-Base interactions energy: -393.353 where: short stacking energy: -143.808 Base-Backbone interact. energy: 0.977 local terms energy: -134.711110 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -38.769 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: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -526.642046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.113237 (E_RNA) where: Base-Base interactions energy: -387.350 where: short stacking energy: -145.627 Base-Backbone interact. energy: -1.795 local terms energy: -138.968295 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -38.527 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: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -536.080406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.080406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.994918 (E_RNA) where: Base-Base interactions energy: -397.307 where: short stacking energy: -149.504 Base-Backbone interact. energy: 0.234 local terms energy: -139.921832 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -37.539 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -487.538077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.538077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.306184 (E_RNA) where: Base-Base interactions energy: -356.613 where: short stacking energy: -134.584 Base-Backbone interact. energy: -0.189 local terms energy: -131.504075 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -37.207 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: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -484.581780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.912089 (E_RNA) where: Base-Base interactions energy: -365.226 where: short stacking energy: -121.172 Base-Backbone interact. energy: -1.554 local terms energy: -119.131802 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 1.330 (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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -613.958143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.958143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.127840 (E_RNA) where: Base-Base interactions energy: -450.584 where: short stacking energy: -172.552 Base-Backbone interact. energy: -0.002 local terms energy: -163.541904 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -51.082 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: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -611.559256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.559256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.802090 (E_RNA) where: Base-Base interactions energy: -453.410 where: short stacking energy: -170.960 Base-Backbone interact. energy: -0.001 local terms energy: -158.391107 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -50.520 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -602.363725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.363725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.610940 (E_RNA) where: Base-Base interactions energy: -448.811 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.003 local terms energy: -153.796831 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -50.317 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: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -594.428094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.428094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710322 (E_RNA) where: Base-Base interactions energy: -437.540 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.017 local terms energy: -157.556826 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -555.356001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.356001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846017 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -156.982 Base-Backbone interact. energy: 1.028 local terms energy: -131.788605 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -543.323640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.904430 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -152.790 Base-Backbone interact. energy: 0.879 local terms energy: -136.307666 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -515.079594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.590607 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -145.016 Base-Backbone interact. energy: 2.286 local terms energy: -136.919293 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -512.246128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.246128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.596083 (E_RNA) where: Base-Base interactions energy: -380.208 where: short stacking energy: -140.546 Base-Backbone interact. energy: 2.606 local terms energy: -136.993688 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -534.586224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.586224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396252 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -151.457 Base-Backbone interact. energy: 0.308 local terms energy: -135.041685 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -483.154553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.154553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.681328 (E_RNA) where: Base-Base interactions energy: -357.881 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.692 local terms energy: -131.108357 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -620.767903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.767903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.067484 (E_RNA) where: Base-Base interactions energy: -447.198 where: short stacking energy: -174.530 Base-Backbone interact. energy: -0.000 local terms energy: -173.868758 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -52.238 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -613.324312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.324312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.488394 (E_RNA) where: Base-Base interactions energy: -449.961 where: short stacking energy: -172.242 Base-Backbone interact. energy: -0.128 local terms energy: -163.399818 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.432 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -591.982104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.527318 (E_RNA) where: Base-Base interactions energy: -437.072 where: short stacking energy: -166.288 Base-Backbone interact. energy: -0.003 local terms energy: -155.452752 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.424 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -589.552845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.552845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.006307 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -169.497 Base-Backbone interact. energy: 0.627 local terms energy: -151.896864 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -49.035 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: 446 Temperature: 1.100000 Total energy: -550.268908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.268908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.948776 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -154.358 Base-Backbone interact. energy: 2.548 local terms energy: -128.957664 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -548.989924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345200 (E_RNA) where: Base-Base interactions energy: -411.880 where: short stacking energy: -153.833 Base-Backbone interact. energy: 1.632 local terms energy: -139.097597 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -519.283497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.283497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597854 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -150.402 Base-Backbone interact. energy: 0.751 local terms energy: -120.886810 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 1.314 (S_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: 446 Temperature: 1.250000 Total energy: -516.271188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.271188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.333142 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -143.219 Base-Backbone interact. energy: 0.412 local terms energy: -143.400719 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -503.730619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.730619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.976158 (E_RNA) where: Base-Base interactions energy: -382.545 where: short stacking energy: -142.829 Base-Backbone interact. energy: 1.106 local terms energy: -123.571168 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -509.780381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.780381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.424077 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -137.399 Base-Backbone interact. energy: -0.887 local terms energy: -133.583679 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -39.204 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -616.598812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.598812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.852646 (E_RNA) where: Base-Base interactions energy: -447.163 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.001 local terms energy: -170.602778 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -603.348692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.348692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.494782 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -165.314 Base-Backbone interact. energy: -0.009 local terms energy: -160.830609 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -48.471 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: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -603.732988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.998534 (E_RNA) where: Base-Base interactions energy: -441.171 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.042 local terms energy: -164.348129 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -596.983473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.983473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.231889 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.001 local terms energy: -153.820415 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.944 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: 447 Temperature: 1.100000 Total energy: -558.954179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550156 (E_RNA) where: Base-Base interactions energy: -418.710 where: short stacking energy: -150.164 Base-Backbone interact. energy: 1.431 local terms energy: -142.272015 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -40.326 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: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -554.562530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.193287 (E_RNA) where: Base-Base interactions energy: -411.548 where: short stacking energy: -152.787 Base-Backbone interact. energy: 0.234 local terms energy: -143.879671 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -41.122 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -511.750189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.750189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.354156 (E_RNA) where: Base-Base interactions energy: -384.854 where: short stacking energy: -140.798 Base-Backbone interact. energy: 0.662 local terms energy: -131.162134 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -28.517 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 3.604 (S_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: 447 Temperature: 1.250000 Total energy: -517.718616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.133811 (E_RNA) where: Base-Base interactions energy: -398.142 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.428 local terms energy: -121.563562 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 2.415 (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: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -501.910044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.910044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.565275 (E_RNA) where: Base-Base interactions energy: -370.959 where: short stacking energy: -136.044 Base-Backbone interact. energy: 0.240 local terms energy: -132.845724 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -504.955500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.955500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.841423 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.509 local terms energy: -127.597039 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -38.878 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: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -609.489405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.489405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.589352 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -170.187 Base-Backbone interact. energy: -0.008 local terms energy: -160.899093 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -604.456833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.056162 (E_RNA) where: Base-Base interactions energy: -448.852 where: short stacking energy: -174.161 Base-Backbone interact. energy: -0.002 local terms energy: -156.828294 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -590.159183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.159183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.705722 (E_RNA) where: Base-Base interactions energy: -434.527 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.001 local terms energy: -156.177679 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -587.311862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.901109 (E_RNA) where: Base-Base interactions energy: -435.146 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.002 local terms energy: -154.762741 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -552.855011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.855011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.671730 (E_RNA) where: Base-Base interactions energy: -412.321 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.668 local terms energy: -140.681888 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -41.738 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -549.477610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.552723 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -155.006 Base-Backbone interact. energy: 0.071 local terms energy: -136.597510 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -542.794292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.155532 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -143.005 Base-Backbone interact. energy: 2.311 local terms energy: -132.805432 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.369 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: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -513.549580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.549580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.449716 (E_RNA) where: Base-Base interactions energy: -382.266 where: short stacking energy: -139.555 Base-Backbone interact. energy: 0.095 local terms energy: -132.611028 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -491.971206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.971206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896637 (E_RNA) where: Base-Base interactions energy: -368.323 where: short stacking energy: -129.738 Base-Backbone interact. energy: 0.507 local terms energy: -130.080286 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -37.134 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -483.650481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.650481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.155760 (E_RNA) where: Base-Base interactions energy: -358.638 where: short stacking energy: -134.257 Base-Backbone interact. energy: 3.841 local terms energy: -130.359440 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -612.188908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.188908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.558306 (E_RNA) where: Base-Base interactions energy: -451.234 where: short stacking energy: -174.262 Base-Backbone interact. energy: -0.042 local terms energy: -161.470457 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -51.291 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -601.852311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.852311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.070625 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -168.126 Base-Backbone interact. energy: -0.001 local terms energy: -152.299873 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -598.101813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.101813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.311292 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -166.278 Base-Backbone interact. energy: -0.213 local terms energy: -161.695218 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -50.021 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: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -594.231167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.347888 (E_RNA) where: Base-Base interactions energy: -437.007 where: short stacking energy: -159.748 Base-Backbone interact. energy: 0.076 local terms energy: -157.591643 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -552.349899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.616346 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -158.395 Base-Backbone interact. energy: 2.442 local terms energy: -136.275487 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -40.758 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: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -532.977373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.977373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.706847 (E_RNA) where: Base-Base interactions energy: -389.807 where: short stacking energy: -145.153 Base-Backbone interact. energy: -0.083 local terms energy: -144.816849 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -39.796 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: 449 Temperature: 1.200000 Total energy: -544.022502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.022502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.300592 (E_RNA) where: Base-Base interactions energy: -409.150 where: short stacking energy: -146.250 Base-Backbone interact. energy: 3.570 local terms energy: -138.720275 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -36.035 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: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -501.203947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.203947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.037035 (E_RNA) where: Base-Base interactions energy: -372.708 where: short stacking energy: -134.013 Base-Backbone interact. energy: 0.169 local terms energy: -130.497766 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -504.154803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.154803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988916 (E_RNA) where: Base-Base interactions energy: -384.197 where: short stacking energy: -143.344 Base-Backbone interact. energy: 1.526 local terms energy: -123.318188 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -35.317 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: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -487.647676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.647676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.912672 (E_RNA) where: Base-Base interactions energy: -370.510 where: short stacking energy: -134.168 Base-Backbone interact. energy: 1.908 local terms energy: -121.599716 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -605.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.249100 (E_RNA) where: Base-Base interactions energy: -441.021 where: short stacking energy: -171.647 Base-Backbone interact. energy: -0.620 local terms energy: -164.608205 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -50.493 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: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -601.843331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.843331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986833 (E_RNA) where: Base-Base interactions energy: -436.462 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.004 local terms energy: -165.520842 where: bonds (distance) C4'-P energy: -30.551 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.340 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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -601.965839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.965839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.515484 (E_RNA) where: Base-Base interactions energy: -438.220 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.289 local terms energy: -164.006465 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -594.158202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.158202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.422999 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -161.257 Base-Backbone interact. energy: -0.001 local terms energy: -163.848320 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -33.290 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -48.066 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: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -555.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.448253 (E_RNA) where: Base-Base interactions energy: -412.427 where: short stacking energy: -154.533 Base-Backbone interact. energy: 0.843 local terms energy: -144.863305 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -39.827 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: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -525.925745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.925745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.186086 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -145.958 Base-Backbone interact. energy: 0.113 local terms energy: -136.521225 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -36.848 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -522.865489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.865489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355037 (E_RNA) where: Base-Base interactions energy: -392.832 where: short stacking energy: -141.025 Base-Backbone interact. energy: 1.608 local terms energy: -133.131017 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 1.490 (S_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: 450 Temperature: 1.250000 Total energy: -520.400377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795766 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -149.648 Base-Backbone interact. energy: -1.430 local terms energy: -126.538808 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 2.395 (S_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: 450 Temperature: 1.300000 Total energy: -504.332432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.332432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.085347 (E_RNA) where: Base-Base interactions energy: -383.137 where: short stacking energy: -135.727 Base-Backbone interact. energy: -0.079 local terms energy: -123.009788 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -36.647 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -487.649520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.649520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.799453 (E_RNA) where: Base-Base interactions energy: -371.176 where: short stacking energy: -133.195 Base-Backbone interact. energy: 1.053 local terms energy: -118.676563 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -608.237986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.237986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524331 (E_RNA) where: Base-Base interactions energy: -447.886 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.008 local terms energy: -160.630064 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -613.203869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.203869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.533839 (E_RNA) where: Base-Base interactions energy: -448.415 where: short stacking energy: -171.578 Base-Backbone interact. energy: -0.122 local terms energy: -164.997240 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -50.632 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: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -602.642313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.642313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.032979 (E_RNA) where: Base-Base interactions energy: -439.940 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.000 local terms energy: -163.092144 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.058 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -596.649951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.649951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783499 (E_RNA) where: Base-Base interactions energy: -430.679 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.000 local terms energy: -166.104603 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -558.930268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.930268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.923357 (E_RNA) where: Base-Base interactions energy: -413.286 where: short stacking energy: -147.491 Base-Backbone interact. energy: -0.528 local terms energy: -146.109481 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -35.543 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: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -538.968573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.968573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.774268 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -146.125 Base-Backbone interact. energy: 0.743 local terms energy: -142.378241 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -37.198 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: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -527.724772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.724772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.388038 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.839 local terms energy: -130.317863 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -39.089 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -512.380365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.380365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.268245 (E_RNA) where: Base-Base interactions energy: -378.418 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.279 local terms energy: -137.518070 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.946 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -525.265997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.144610 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.681 local terms energy: -126.873111 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -37.168 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -506.058706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.058706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.500478 (E_RNA) where: Base-Base interactions energy: -380.971 where: short stacking energy: -144.124 Base-Backbone interact. energy: -0.193 local terms energy: -126.336782 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -38.359 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -610.024975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.024975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.140893 (E_RNA) where: Base-Base interactions energy: -446.270 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.054 local terms energy: -163.816645 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -50.996 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -599.251349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.251349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.558427 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.123 local terms energy: -162.286165 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -50.430 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -588.354888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.354888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.814713 (E_RNA) where: Base-Base interactions energy: -437.825 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.001 local terms energy: -150.989083 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -46.532 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: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -590.088081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.270473 (E_RNA) where: Base-Base interactions energy: -439.154 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.012 local terms energy: -151.104452 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.722 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: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -551.263652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.263652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.344643 (E_RNA) where: Base-Base interactions energy: -404.472 where: short stacking energy: -153.110 Base-Backbone interact. energy: 0.754 local terms energy: -148.626704 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -541.620718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.620718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.134791 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -138.891 Base-Backbone interact. energy: 0.911 local terms energy: -139.968651 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -39.748 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -513.124646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363685 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.025 local terms energy: -132.405270 where: bonds (distance) C4'-P energy: -22.158 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -520.951192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.951192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.649366 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -140.068 Base-Backbone interact. energy: 0.034 local terms energy: -124.762686 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 2.698 (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: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -509.653220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.653220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.521262 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.810 local terms energy: -131.254004 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -37.119 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -509.107451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.107451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.681462 (E_RNA) where: Base-Base interactions energy: -378.747 where: short stacking energy: -139.992 Base-Backbone interact. energy: 1.551 local terms energy: -132.485390 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -38.612 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -612.528515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.528515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.807319 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -168.497 Base-Backbone interact. energy: -0.357 local terms energy: -169.370225 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -52.419 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -604.083307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.083307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.421017 (E_RNA) where: Base-Base interactions energy: -442.272 where: short stacking energy: -170.368 Base-Backbone interact. energy: -0.282 local terms energy: -161.866855 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.512 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -602.253354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.253354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.472809 (E_RNA) where: Base-Base interactions energy: -439.232 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.001 local terms energy: -163.239549 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -51.659 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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -589.709021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.882561 (E_RNA) where: Base-Base interactions energy: -432.477 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.176 local terms energy: -157.229822 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -551.237145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.497016 (E_RNA) where: Base-Base interactions energy: -405.936 where: short stacking energy: -151.509 Base-Backbone interact. energy: 0.198 local terms energy: -145.759517 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -40.991 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -520.892171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.892171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530276 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -138.128 Base-Backbone interact. energy: 0.835 local terms energy: -147.369801 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -530.281550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.281550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.603665 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -143.909 Base-Backbone interact. energy: 1.165 local terms energy: -137.414791 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -37.125 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: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -510.276032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842856 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -147.053 Base-Backbone interact. energy: 0.409 local terms energy: -124.689000 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 2.567 (S_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: 453 Temperature: 1.300000 Total energy: -517.835587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.835587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188170 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -142.918 Base-Backbone interact. energy: -0.887 local terms energy: -119.897554 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -35.023 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -490.338845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.338845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.304169 (E_RNA) where: Base-Base interactions energy: -370.522 where: short stacking energy: -132.346 Base-Backbone interact. energy: 1.175 local terms energy: -123.956393 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -609.378958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.378958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.722081 (E_RNA) where: Base-Base interactions energy: -443.094 where: short stacking energy: -168.803 Base-Backbone interact. energy: -0.242 local terms energy: -166.386137 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -50.687 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: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -610.440112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.440112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.701986 (E_RNA) where: Base-Base interactions energy: -449.799 where: short stacking energy: -167.774 Base-Backbone interact. energy: -0.000 local terms energy: -160.902437 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.955 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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -594.297979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.483964 (E_RNA) where: Base-Base interactions energy: -433.047 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.775 local terms energy: -160.661951 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.062 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -595.396873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.396873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.583751 (E_RNA) where: Base-Base interactions energy: -443.033 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -152.550151 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -531.905113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.905113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.129147 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.427 local terms energy: -142.948317 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -553.542541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.542541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.496527 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -153.022 Base-Backbone interact. energy: 0.627 local terms energy: -145.914203 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -529.639418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.639418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334871 (E_RNA) where: Base-Base interactions energy: -394.267 where: short stacking energy: -151.854 Base-Backbone interact. energy: -0.258 local terms energy: -136.809073 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -519.024997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.024997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.624549 (E_RNA) where: Base-Base interactions energy: -392.285 where: short stacking energy: -146.435 Base-Backbone interact. energy: 2.388 local terms energy: -130.728321 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.662 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: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -512.101296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.101296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.888124 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -135.775 Base-Backbone interact. energy: -0.619 local terms energy: -126.396971 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -36.993 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -509.127416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.127416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.528838 (E_RNA) where: Base-Base interactions energy: -381.997 where: short stacking energy: -142.218 Base-Backbone interact. energy: -0.497 local terms energy: -128.034495 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -38.403 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: 1, replica: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -610.317396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.317396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.551153 (E_RNA) where: Base-Base interactions energy: -447.972 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.002 local terms energy: -162.577724 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -613.054722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.054722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.554525 (E_RNA) where: Base-Base interactions energy: -446.454 where: short stacking energy: -178.186 Base-Backbone interact. energy: -0.619 local terms energy: -166.480980 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -591.380920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.380920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.473846 (E_RNA) where: Base-Base interactions energy: -435.164 where: short stacking energy: -162.325 Base-Backbone interact. energy: -0.008 local terms energy: -159.677655 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.376 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -596.012634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199512 (E_RNA) where: Base-Base interactions energy: -442.314 where: short stacking energy: -168.614 Base-Backbone interact. energy: -0.001 local terms energy: -153.884703 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -529.749391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.749391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266967 (E_RNA) where: Base-Base interactions energy: -394.349 where: short stacking energy: -147.166 Base-Backbone interact. energy: 3.685 local terms energy: -144.168387 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -555.742617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.742617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994511 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -153.859 Base-Backbone interact. energy: -1.139 local terms energy: -141.467121 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -41.080 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -541.037386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.037386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867186 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.225 local terms energy: -142.892575 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -36.310 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -507.920967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.920967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.390873 (E_RNA) where: Base-Base interactions energy: -389.974 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.980 local terms energy: -119.637632 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 2.470 (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: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -521.429137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.429137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079181 (E_RNA) where: Base-Base interactions energy: -403.732 where: short stacking energy: -145.582 Base-Backbone interact. energy: 2.208 local terms energy: -120.555739 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -40.413 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: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -485.048238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.048238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.224198 (E_RNA) where: Base-Base interactions energy: -368.046 where: short stacking energy: -128.469 Base-Backbone interact. energy: 5.549 local terms energy: -124.727777 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -610.326192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.326192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.718279 (E_RNA) where: Base-Base interactions energy: -441.932 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.577 local terms energy: -168.209434 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -608.074074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.125226 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.166 local terms energy: -166.166677 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -603.477916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.477916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657694 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -173.361 Base-Backbone interact. energy: -0.002 local terms energy: -157.719043 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -52.469 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: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -587.688986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.396826 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -163.894 Base-Backbone interact. energy: -0.048 local terms energy: -158.967234 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -563.305028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.582921 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -151.597 Base-Backbone interact. energy: 3.312 local terms energy: -146.280385 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -41.658 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: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -512.201587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.201587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627394 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.356 local terms energy: -128.115058 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 2.426 (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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -521.109548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.109548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.714483 (E_RNA) where: Base-Base interactions energy: -379.664 where: short stacking energy: -132.768 Base-Backbone interact. energy: 0.670 local terms energy: -143.720140 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -522.412442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.412442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.305415 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -144.716 Base-Backbone interact. energy: -0.077 local terms energy: -133.575511 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -522.031370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.031370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482226 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -145.524 Base-Backbone interact. energy: 4.171 local terms energy: -121.051406 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -42.616 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -490.691801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.691801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702091 (E_RNA) where: Base-Base interactions energy: -368.762 where: short stacking energy: -138.096 Base-Backbone interact. energy: 0.669 local terms energy: -125.608109 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -601.803275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.803275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.228339 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.001 local terms energy: -160.455133 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -48.801 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: 457 Temperature: 0.950000 Total energy: -608.867063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.021296 (E_RNA) where: Base-Base interactions energy: -438.455 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.047 local terms energy: -170.518578 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.994 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: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -600.222889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.222889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.930639 (E_RNA) where: Base-Base interactions energy: -438.763 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.002 local terms energy: -162.779862 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -590.570100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.570100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735486 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -164.345 Base-Backbone interact. energy: -0.240 local terms energy: -156.540249 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -50.204 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -552.213124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.213124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.505221 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -155.587 Base-Backbone interact. energy: 0.604 local terms energy: -135.843010 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -38.704 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -536.413771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.230731 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.561 local terms energy: -141.623231 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 1.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -507.123911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.123911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.006132 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -140.361 Base-Backbone interact. energy: 1.344 local terms energy: -127.503227 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 3.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -523.500996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.500996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.997209 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -152.057 Base-Backbone interact. energy: 0.420 local terms energy: -122.737045 where: bonds (distance) C4'-P energy: -9.523 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -505.656528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.656528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.558637 (E_RNA) where: Base-Base interactions energy: -385.784 where: short stacking energy: -137.169 Base-Backbone interact. energy: 4.788 local terms energy: -127.562843 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -39.301 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -482.500885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.500885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.719837 (E_RNA) where: Base-Base interactions energy: -355.648 where: short stacking energy: -138.165 Base-Backbone interact. energy: 1.859 local terms energy: -129.930542 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -37.737 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: 1, replica: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -615.932391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.932391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.062059 (E_RNA) where: Base-Base interactions energy: -450.102 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.163 local terms energy: -165.797264 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -51.905 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: 2, replica: 2 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -608.501625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.501625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.715839 (E_RNA) where: Base-Base interactions energy: -443.662 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.124 local terms energy: -164.930250 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -50.102 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: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -595.039600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.039600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613311 (E_RNA) where: Base-Base interactions energy: -438.022 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.164 local terms energy: -157.787472 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -596.635036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.656695 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -158.874145 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -555.293005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891322 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -151.802 Base-Backbone interact. energy: 1.236 local terms energy: -146.861288 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -42.601 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: 458 Temperature: 1.150000 Total energy: -552.418938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.418938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.012219 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -146.252 Base-Backbone interact. energy: -0.285 local terms energy: -152.169782 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -41.452 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -533.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.674657 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -146.320 Base-Backbone interact. energy: -0.658 local terms energy: -145.184294 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -509.902893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.902893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.310532 (E_RNA) where: Base-Base interactions energy: -377.230 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.083 local terms energy: -135.998262 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -37.769 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -505.993753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.707244 (E_RNA) where: Base-Base interactions energy: -378.627 where: short stacking energy: -135.517 Base-Backbone interact. energy: -0.478 local terms energy: -129.602554 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.713 (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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -507.081772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.081772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.761494 (E_RNA) where: Base-Base interactions energy: -372.614 where: short stacking energy: -135.483 Base-Backbone interact. energy: 1.198 local terms energy: -137.345331 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -615.209566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.350283 (E_RNA) where: Base-Base interactions energy: -451.808 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.001 local terms energy: -163.542013 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -600.301431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.647623 (E_RNA) where: Base-Base interactions energy: -429.649 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.000 local terms energy: -171.010418 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -599.036555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.036555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.114060 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -167.448 Base-Backbone interact. energy: -0.001 local terms energy: -163.912167 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -588.426635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625596 (E_RNA) where: Base-Base interactions energy: -429.539 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.000 local terms energy: -159.085994 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -548.378400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.378400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489261 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -154.196 Base-Backbone interact. energy: 3.624 local terms energy: -130.035593 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -543.659015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878581 (E_RNA) where: Base-Base interactions energy: -416.937 where: short stacking energy: -152.795 Base-Backbone interact. energy: 0.947 local terms energy: -127.888362 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -42.598 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -536.449483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.449483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.994688 (E_RNA) where: Base-Base interactions energy: -404.143 where: short stacking energy: -154.676 Base-Backbone interact. energy: -0.586 local terms energy: -132.265597 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -37.404 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: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -515.837710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.837710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.387373 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -138.234 Base-Backbone interact. energy: 1.534 local terms energy: -131.567598 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 2.550 (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: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -493.432114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.432114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.407833 (E_RNA) where: Base-Base interactions energy: -368.595 where: short stacking energy: -134.697 Base-Backbone interact. energy: 0.555 local terms energy: -130.235683 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -495.758890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.758890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.313377 (E_RNA) where: Base-Base interactions energy: -378.685 where: short stacking energy: -141.744 Base-Backbone interact. energy: 2.001 local terms energy: -121.629132 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -601.796582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.796582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189939 (E_RNA) where: Base-Base interactions energy: -444.304 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.002 local terms energy: -160.117126 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -598.508516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782759 (E_RNA) where: Base-Base interactions energy: -440.713 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.001 local terms energy: -158.440902 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -586.855397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.332302 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.014 local terms energy: -156.405740 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -594.837592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.837592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.051794 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.005 local terms energy: -153.643716 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -551.721685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.721685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.547916 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.888 local terms energy: -144.443300 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -40.528 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -552.856114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.856114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.191214 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -154.909 Base-Backbone interact. energy: 2.694 local terms energy: -143.772959 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -40.825 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -535.881183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.881183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835111 (E_RNA) where: Base-Base interactions energy: -407.822 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.717 local terms energy: -128.296160 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -509.025064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.025064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.559451 (E_RNA) where: Base-Base interactions energy: -377.102 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.471 local terms energy: -132.986063 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 1.534 (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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -519.958314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.958314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372552 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -147.814 Base-Backbone interact. energy: 0.439 local terms energy: -124.111607 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.087 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -497.614850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.614850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.362213 (E_RNA) where: Base-Base interactions energy: -357.898 where: short stacking energy: -128.154 Base-Backbone interact. energy: -0.133 local terms energy: -140.331727 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -38.497 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -603.287799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.287799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.306828 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.290 local terms energy: -162.910855 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -600.296899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.296899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.893937 (E_RNA) where: Base-Base interactions energy: -449.844 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.014 local terms energy: -153.090648 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -598.374061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.374061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630962 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.016 local terms energy: -160.596174 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -594.940484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.940484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.121707 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.008 local terms energy: -157.294417 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.637 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -542.986683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.680772 (E_RNA) where: Base-Base interactions energy: -406.629 where: short stacking energy: -151.362 Base-Backbone interact. energy: -0.433 local terms energy: -136.619322 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -41.060 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: 6, replica: 5 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -547.018795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.018795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657539 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.361 local terms energy: -134.138144 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -37.760 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: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -551.141337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849295 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -150.653 Base-Backbone interact. energy: 6.248 local terms energy: -143.055257 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -39.525 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: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -524.489909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.153347 (E_RNA) where: Base-Base interactions energy: -392.501 where: short stacking energy: -145.675 Base-Backbone interact. energy: 0.468 local terms energy: -133.120027 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -36.920 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -496.631266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.631266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.606824 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -144.060 Base-Backbone interact. energy: 2.418 local terms energy: -112.128962 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -491.215855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.215855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426098 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -143.297 Base-Backbone interact. energy: 0.038 local terms energy: -126.113987 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 4.210 (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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -615.542720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.542720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.629344 (E_RNA) where: Base-Base interactions energy: -443.746 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.001 local terms energy: -172.047188 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -603.416295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.416295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.758076 (E_RNA) where: Base-Base interactions energy: -442.949 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.000 local terms energy: -165.691332 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.883 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -591.845588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.845588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209516 (E_RNA) where: Base-Base interactions energy: -432.977 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.029 local terms energy: -159.203367 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -47.281 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: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -592.038487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.117654 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.290 local terms energy: -152.413663 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.999 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: 5, replica: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -559.620898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.620898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.068158 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -152.354 Base-Backbone interact. energy: 0.387 local terms energy: -139.056749 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -536.162232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.162232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.806988 (E_RNA) where: Base-Base interactions energy: -389.740 where: short stacking energy: -139.184 Base-Backbone interact. energy: -0.957 local terms energy: -146.109782 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -529.587675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.587675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205132 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -143.058 Base-Backbone interact. energy: -1.166 local terms energy: -133.206118 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -37.945 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: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -537.381873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.381873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.051730 (E_RNA) where: Base-Base interactions energy: -402.206 where: short stacking energy: -146.925 Base-Backbone interact. energy: 0.577 local terms energy: -136.422584 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -39.546 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: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -504.602572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.602572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.639414 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -135.175 Base-Backbone interact. energy: 0.940 local terms energy: -133.260996 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -38.451 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: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -489.398780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.398780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.513980 (E_RNA) where: Base-Base interactions energy: -366.989 where: short stacking energy: -133.086 Base-Backbone interact. energy: 0.204 local terms energy: -131.079877 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -614.808404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.808404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.030831 (E_RNA) where: Base-Base interactions energy: -448.958 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.215 local terms energy: -165.858121 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -49.853 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: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -597.930348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.402484 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.041 local terms energy: -161.150348 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -50.140 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: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -598.061384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.061384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.355306 (E_RNA) where: Base-Base interactions energy: -440.228 where: short stacking energy: -169.308 Base-Backbone interact. energy: -0.002 local terms energy: -158.126077 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -49.959 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: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -605.347617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.347617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.791855 (E_RNA) where: Base-Base interactions energy: -438.068 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.816 local terms energy: -166.908245 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -50.846 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: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -548.236688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.908619 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -156.564 Base-Backbone interact. energy: 1.719 local terms energy: -145.889652 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -40.782 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: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -532.981805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.337991 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -144.076 Base-Backbone interact. energy: 2.323 local terms energy: -142.641924 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -39.631 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: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -519.743696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.743696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085637 (E_RNA) where: Base-Base interactions energy: -381.575 where: short stacking energy: -137.989 Base-Backbone interact. energy: -0.718 local terms energy: -138.792923 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -524.257835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.257835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.126714 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -144.142 Base-Backbone interact. energy: 6.198 local terms energy: -138.653187 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -40.439 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: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -493.804020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.804020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.509868 (E_RNA) where: Base-Base interactions energy: -376.140 where: short stacking energy: -140.826 Base-Backbone interact. energy: 1.000 local terms energy: -121.369511 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -39.305 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: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -476.272519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.272519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.675837 (E_RNA) where: Base-Base interactions energy: -350.418 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.017 local terms energy: -132.240907 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -609.223238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.223238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.344126 (E_RNA) where: Base-Base interactions energy: -451.099 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.042 local terms energy: -158.202972 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -50.236 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: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -606.355609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.355609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.410734 (E_RNA) where: Base-Base interactions energy: -447.431 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.003 local terms energy: -160.740665 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -604.195363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.195363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.723915 (E_RNA) where: Base-Base interactions energy: -439.580 where: short stacking energy: -166.555 Base-Backbone interact. energy: -0.279 local terms energy: -164.875369 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -595.692387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.692387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.779394 (E_RNA) where: Base-Base interactions energy: -432.402 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.009 local terms energy: -163.553335 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -541.436711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.436711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.871134 (E_RNA) where: Base-Base interactions energy: -397.007 where: short stacking energy: -143.346 Base-Backbone interact. energy: 1.253 local terms energy: -146.116458 where: bonds (distance) C4'-P energy: -30.191 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -542.733289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.733289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665414 (E_RNA) where: Base-Base interactions energy: -407.677 where: short stacking energy: -151.376 Base-Backbone interact. energy: 0.561 local terms energy: -136.549470 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -39.763 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: 6 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -531.007648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.007648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154507 (E_RNA) where: Base-Base interactions energy: -394.217 where: short stacking energy: -147.800 Base-Backbone interact. energy: 0.022 local terms energy: -137.959968 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -531.055548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552700 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -143.926 Base-Backbone interact. energy: 1.310 local terms energy: -133.312405 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -38.968 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: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -502.259668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.259668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067054 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.730 local terms energy: -128.224875 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -481.094276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.094276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.928375 (E_RNA) where: Base-Base interactions energy: -360.667 where: short stacking energy: -134.403 Base-Backbone interact. energy: 0.594 local terms energy: -123.855112 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -600.240764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.240764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.425466 (E_RNA) where: Base-Base interactions energy: -443.718 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.001 local terms energy: -156.705688 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -601.400007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.683883 (E_RNA) where: Base-Base interactions energy: -445.943 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.001 local terms energy: -155.830219 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -602.071488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.071488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757682 (E_RNA) where: Base-Base interactions energy: -443.999 where: short stacking energy: -169.718 Base-Backbone interact. energy: -0.002 local terms energy: -162.356915 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -587.917069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.595810 (E_RNA) where: Base-Base interactions energy: -433.328 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.001 local terms energy: -155.266803 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -49.717 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -536.659593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382328 (E_RNA) where: Base-Base interactions energy: -400.356 where: short stacking energy: -146.817 Base-Backbone interact. energy: 6.684 local terms energy: -143.710532 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -38.321 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -538.499983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.499983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069126 (E_RNA) where: Base-Base interactions energy: -396.570 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.064 local terms energy: -142.435235 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -41.111 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: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -524.058518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.058518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.355119 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.527 local terms energy: -124.214155 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -35.499 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: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -540.348487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.348487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.834654 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -143.841 Base-Backbone interact. energy: 0.705 local terms energy: -141.415359 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -495.907678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.907678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.861034 (E_RNA) where: Base-Base interactions energy: -374.398 where: short stacking energy: -137.520 Base-Backbone interact. energy: 1.803 local terms energy: -126.312663 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -489.265503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.265503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.833460 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -134.816 Base-Backbone interact. energy: 1.624 local terms energy: -128.424024 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -597.557352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782355 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.290 local terms energy: -155.300359 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -594.099725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.099725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.819537 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.077 local terms energy: -165.724319 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.971 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: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -593.568240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.568240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.871314 (E_RNA) where: Base-Base interactions energy: -444.552 where: short stacking energy: -172.909 Base-Backbone interact. energy: -0.001 local terms energy: -149.317560 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -595.202813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.202813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.463702 (E_RNA) where: Base-Base interactions energy: -435.110 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.003 local terms energy: -160.480589 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -562.512603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.512603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608596 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -157.571 Base-Backbone interact. energy: 0.702 local terms energy: -150.404357 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -39.749 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: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -533.787871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.666184 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -144.178 Base-Backbone interact. energy: 0.007 local terms energy: -136.965630 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -548.255172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.255172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830903 (E_RNA) where: Base-Base interactions energy: -408.427 where: short stacking energy: -149.701 Base-Backbone interact. energy: 2.122 local terms energy: -142.526653 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -515.045935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.045935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268136 (E_RNA) where: Base-Base interactions energy: -396.887 where: short stacking energy: -149.666 Base-Backbone interact. energy: 0.243 local terms energy: -120.624181 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 2.222 (S_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: 466 Temperature: 1.300000 Total energy: -500.185331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.185331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.705516 (E_RNA) where: Base-Base interactions energy: -365.286 where: short stacking energy: -131.604 Base-Backbone interact. energy: 0.082 local terms energy: -135.581137 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -481.379526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.379526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.629859 (E_RNA) where: Base-Base interactions energy: -370.642 where: short stacking energy: -136.951 Base-Backbone interact. energy: 0.853 local terms energy: -113.662652 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -37.190 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.112813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.112813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.519655 (E_RNA) where: Base-Base interactions energy: -438.734 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.004 local terms energy: -169.098846 where: bonds (distance) C4'-P energy: -32.668 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -602.529576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600337 (E_RNA) where: Base-Base interactions energy: -442.072 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.001 local terms energy: -161.550872 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -587.145562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.145562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.465339 (E_RNA) where: Base-Base interactions energy: -430.442 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.221 local terms energy: -156.801752 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.041 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -583.621343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.862409 (E_RNA) where: Base-Base interactions energy: -426.889 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.009 local terms energy: -156.964600 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -559.044389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493110 (E_RNA) where: Base-Base interactions energy: -418.579 where: short stacking energy: -153.235 Base-Backbone interact. energy: 0.318 local terms energy: -141.231230 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -559.807808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.807808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.169347 (E_RNA) where: Base-Base interactions energy: -409.534 where: short stacking energy: -150.606 Base-Backbone interact. energy: -1.201 local terms energy: -149.435098 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -41.911 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: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -529.018240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.018240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.694021 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -150.074 Base-Backbone interact. energy: -0.387 local terms energy: -129.533408 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -35.878 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -513.228614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798714 (E_RNA) where: Base-Base interactions energy: -379.143 where: short stacking energy: -136.617 Base-Backbone interact. energy: -0.302 local terms energy: -135.352840 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 1.570 (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: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -513.666387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.666387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.292568 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -145.832 Base-Backbone interact. energy: 0.973 local terms energy: -133.134704 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -487.407062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.407062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.239666 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -131.699 Base-Backbone interact. energy: 4.000 local terms energy: -132.269964 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.217344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.217344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.512440 (E_RNA) where: Base-Base interactions energy: -441.418 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.004 local terms energy: -167.090734 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.622 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -600.757342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.757342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.868045 (E_RNA) where: Base-Base interactions energy: -444.208 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.001 local terms energy: -158.377974 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.719 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -600.314122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.610752 (E_RNA) where: Base-Base interactions energy: -440.065 where: short stacking energy: -166.801 Base-Backbone interact. energy: -0.089 local terms energy: -160.457392 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -49.778 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: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -591.912237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.912237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079846 (E_RNA) where: Base-Base interactions energy: -438.886 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.007 local terms energy: -153.186909 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -546.551295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.551295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.708262 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -154.811 Base-Backbone interact. energy: 1.592 local terms energy: -149.687402 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 3.157 (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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -557.557831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.120070 (E_RNA) where: Base-Base interactions energy: -413.792 where: short stacking energy: -150.993 Base-Backbone interact. energy: -0.056 local terms energy: -144.271945 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -539.353698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.353698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.305788 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -148.259 Base-Backbone interact. energy: -0.657 local terms energy: -134.751640 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -37.691 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: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -503.458216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.458216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.801115 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.478 local terms energy: -122.729237 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -502.498321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.498321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.982740 (E_RNA) where: Base-Base interactions energy: -380.000 where: short stacking energy: -134.716 Base-Backbone interact. energy: 2.754 local terms energy: -125.737646 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -493.872523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340288 (E_RNA) where: Base-Base interactions energy: -367.662 where: short stacking energy: -132.777 Base-Backbone interact. energy: -0.025 local terms energy: -129.653178 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -613.445479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.445479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.861337 (E_RNA) where: Base-Base interactions energy: -450.388 where: short stacking energy: -170.903 Base-Backbone interact. energy: -0.240 local terms energy: -163.579467 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -601.724364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.724364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.823378 (E_RNA) where: Base-Base interactions energy: -437.367 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.002 local terms energy: -164.454303 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -589.405470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.405470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554600 (E_RNA) where: Base-Base interactions energy: -435.561 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.009 local terms energy: -153.984754 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -596.499753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.499753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.544232 (E_RNA) where: Base-Base interactions energy: -448.870 where: short stacking energy: -174.533 Base-Backbone interact. energy: -0.042 local terms energy: -147.632499 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -559.540578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.540578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123472 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -156.451 Base-Backbone interact. energy: -1.609 local terms energy: -137.984548 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -527.667265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.667265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.619704 (E_RNA) where: Base-Base interactions energy: -393.315 where: short stacking energy: -144.585 Base-Backbone interact. energy: 0.344 local terms energy: -137.648114 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -545.833018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993147 (E_RNA) where: Base-Base interactions energy: -413.203 where: short stacking energy: -150.721 Base-Backbone interact. energy: 0.173 local terms energy: -132.963135 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.648 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: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -492.768442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.768442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.159623 (E_RNA) where: Base-Base interactions energy: -376.775 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.287 local terms energy: -118.344188 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -506.240308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.172586 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.103 local terms energy: -124.418370 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -37.164 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: 10, replica: 8 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -489.547845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.547845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.566387 (E_RNA) where: Base-Base interactions energy: -351.956 where: short stacking energy: -132.897 Base-Backbone interact. energy: -0.100 local terms energy: -144.509959 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -609.394353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.394353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.518903 (E_RNA) where: Base-Base interactions energy: -453.099 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.049 local terms energy: -156.371552 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -608.799985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.799985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933354 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -172.417 Base-Backbone interact. energy: -0.001 local terms energy: -167.167730 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -49.337 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: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -597.205868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.205868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.719639 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.291 local terms energy: -160.810621 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -587.088128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.088128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.312434 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -167.304 Base-Backbone interact. energy: -0.004 local terms energy: -149.494468 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -554.938419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.512916 (E_RNA) where: Base-Base interactions energy: -408.312 where: short stacking energy: -148.208 Base-Backbone interact. energy: 2.006 local terms energy: -149.206383 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -543.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763388 (E_RNA) where: Base-Base interactions energy: -406.163 where: short stacking energy: -151.520 Base-Backbone interact. energy: 0.698 local terms energy: -141.298080 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -521.412918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.436877 (E_RNA) where: Base-Base interactions energy: -378.470 where: short stacking energy: -140.095 Base-Backbone interact. energy: -1.194 local terms energy: -142.772514 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -37.976 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: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -513.428547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.428547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.218603 (E_RNA) where: Base-Base interactions energy: -391.121 where: short stacking energy: -146.142 Base-Backbone interact. energy: 0.741 local terms energy: -125.463107 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -484.361767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.361767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.103085 (E_RNA) where: Base-Base interactions energy: -363.372 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.372 local terms energy: -123.831687 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -498.089868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.089868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753386 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.040 local terms energy: -122.991766 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -608.962393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.962393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226097 (E_RNA) where: Base-Base interactions energy: -440.261 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.003 local terms energy: -168.962624 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -51.673 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: 471 Temperature: 0.950000 Total energy: -604.489567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.489567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.593340 (E_RNA) where: Base-Base interactions energy: -437.959 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.000 local terms energy: -166.961114 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -586.600291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.600291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.386051 (E_RNA) where: Base-Base interactions energy: -436.655 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.022 local terms energy: -150.910564 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -584.460394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.460394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.744374 (E_RNA) where: Base-Base interactions energy: -428.174 where: short stacking energy: -161.573 Base-Backbone interact. energy: 1.352 local terms energy: -157.922650 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -563.762355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.764915 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -154.532 Base-Backbone interact. energy: 2.339 local terms energy: -143.438458 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -533.227569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.227569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.524254 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -147.317 Base-Backbone interact. energy: 1.625 local terms energy: -133.905661 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -40.671 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -538.645486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.160378 (E_RNA) where: Base-Base interactions energy: -410.910 where: short stacking energy: -151.335 Base-Backbone interact. energy: 0.137 local terms energy: -128.387046 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.614 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -507.796413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.796413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.807569 (E_RNA) where: Base-Base interactions energy: -381.843 where: short stacking energy: -142.633 Base-Backbone interact. energy: 0.283 local terms energy: -129.780644 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -471.485179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.485179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854749 (E_RNA) where: Base-Base interactions energy: -348.580 where: short stacking energy: -124.999 Base-Backbone interact. energy: -0.134 local terms energy: -126.749356 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 2.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -505.123424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.123424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.431470 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -139.734 Base-Backbone interact. energy: -0.166 local terms energy: -123.509601 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -607.284959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.284959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.464167 (E_RNA) where: Base-Base interactions energy: -445.239 where: short stacking energy: -173.691 Base-Backbone interact. energy: -0.083 local terms energy: -162.142089 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -602.875762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.875762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.068415 (E_RNA) where: Base-Base interactions energy: -438.386 where: short stacking energy: -163.334 Base-Backbone interact. energy: -0.000 local terms energy: -164.681625 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -49.640 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: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -586.947498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136733 (E_RNA) where: Base-Base interactions energy: -433.626 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.081 local terms energy: -153.429609 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.762 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -592.965787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.063811 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.001 local terms energy: -160.264567 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -566.872810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.872810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392861 (E_RNA) where: Base-Base interactions energy: -426.403 where: short stacking energy: -159.445 Base-Backbone interact. energy: 0.990 local terms energy: -141.980769 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -41.328 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: 6, replica: 5 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -545.383109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.383109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.551367 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -149.699 Base-Backbone interact. energy: -0.083 local terms energy: -131.191759 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -534.861929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.861929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.564011 (E_RNA) where: Base-Base interactions energy: -398.973 where: short stacking energy: -145.136 Base-Backbone interact. energy: -0.506 local terms energy: -137.085199 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -37.870 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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -505.002726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.002726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.644866 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -144.885 Base-Backbone interact. energy: -0.886 local terms energy: -135.634783 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -502.146115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.146115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.088009 (E_RNA) where: Base-Base interactions energy: -383.171 where: short stacking energy: -142.827 Base-Backbone interact. energy: 0.361 local terms energy: -120.278260 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -35.062 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: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -454.627646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.627646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.852913 (E_RNA) where: Base-Base interactions energy: -350.138 where: short stacking energy: -128.032 Base-Backbone interact. energy: 1.756 local terms energy: -107.471218 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -36.425 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: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -611.568579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.568579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670964 (E_RNA) where: Base-Base interactions energy: -449.048 where: short stacking energy: -174.408 Base-Backbone interact. energy: -0.595 local terms energy: -162.027984 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -34.055 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -602.291298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.291298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765417 (E_RNA) where: Base-Base interactions energy: -443.816 where: short stacking energy: -167.487 Base-Backbone interact. energy: -0.338 local terms energy: -158.611686 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -597.648672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940913 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.002 local terms energy: -161.260338 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -590.894154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.894154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062231 (E_RNA) where: Base-Base interactions energy: -442.920 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.008 local terms energy: -148.134217 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -553.082465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.082465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372155 (E_RNA) where: Base-Base interactions energy: -424.896 where: short stacking energy: -152.150 Base-Backbone interact. energy: 0.812 local terms energy: -129.288143 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.948 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: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -536.935773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847363 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -149.487 Base-Backbone interact. energy: 0.575 local terms energy: -135.077851 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -534.518337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.518337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239890 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.620 local terms energy: -142.355364 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -41.429 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -509.338870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.338870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.909548 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -140.531 Base-Backbone interact. energy: -0.346 local terms energy: -139.075031 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -498.468758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.840898 (E_RNA) where: Base-Base interactions energy: -370.011 where: short stacking energy: -130.520 Base-Backbone interact. energy: -0.877 local terms energy: -129.952416 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 2.372 (S_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: 473 Temperature: 1.350000 Total energy: -485.182217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.182217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.906862 (E_RNA) where: Base-Base interactions energy: -362.963 where: short stacking energy: -130.400 Base-Backbone interact. energy: 2.383 local terms energy: -129.327768 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 4.725 (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: 474 Temperature: 0.900000 Total energy: -615.240579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.240579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.300191 (E_RNA) where: Base-Base interactions energy: -448.218 where: short stacking energy: -170.239 Base-Backbone interact. energy: -0.047 local terms energy: -167.034872 where: bonds (distance) C4'-P energy: -29.504 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.165845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.165845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.397732 (E_RNA) where: Base-Base interactions energy: -437.353 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.158 local terms energy: -164.092372 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -595.702479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.702479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.109454 (E_RNA) where: Base-Base interactions energy: -436.612 where: short stacking energy: -168.863 Base-Backbone interact. energy: 0.617 local terms energy: -160.114477 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -45.624 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -602.115058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.471231 (E_RNA) where: Base-Base interactions energy: -448.392 where: short stacking energy: -170.650 Base-Backbone interact. energy: -0.001 local terms energy: -154.811302 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -564.004415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647973 (E_RNA) where: Base-Base interactions energy: -412.754 where: short stacking energy: -152.334 Base-Backbone interact. energy: 4.996 local terms energy: -156.889963 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -552.458348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169517 (E_RNA) where: Base-Base interactions energy: -421.950 where: short stacking energy: -157.532 Base-Backbone interact. energy: -0.369 local terms energy: -130.850575 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.142 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -510.525400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.525400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.082925 (E_RNA) where: Base-Base interactions energy: -391.561 where: short stacking energy: -138.054 Base-Backbone interact. energy: 3.557 local terms energy: -123.078698 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -33.645 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: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -532.026073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.026073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.439637 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.097 local terms energy: -143.689621 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -37.481 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: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -489.895517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.895517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.871730 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -138.127 Base-Backbone interact. energy: -0.302 local terms energy: -126.093429 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -481.959782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.959782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.480802 (E_RNA) where: Base-Base interactions energy: -369.794 where: short stacking energy: -138.525 Base-Backbone interact. energy: 0.908 local terms energy: -114.853883 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -610.969783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.969783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.421828 (E_RNA) where: Base-Base interactions energy: -446.881 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.001 local terms energy: -164.539955 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -52.289 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: 2 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -594.573129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.573129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.743748 (E_RNA) where: Base-Base interactions energy: -444.803 where: short stacking energy: -163.679 Base-Backbone interact. energy: -0.316 local terms energy: -149.624653 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -49.503 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -593.790047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.790047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.901757 (E_RNA) where: Base-Base interactions energy: -433.202 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.030 local terms energy: -160.669994 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -576.608836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.608836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267706 (E_RNA) where: Base-Base interactions energy: -425.928 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.913 local terms energy: -150.426268 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -585.977015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.104205 (E_RNA) where: Base-Base interactions energy: -438.685 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.218 local terms energy: -147.202165 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -50.550 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: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -560.120402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487509 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -153.922 Base-Backbone interact. energy: 0.591 local terms energy: -143.454082 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -41.951 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: 7, replica: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -511.347488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.675096 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -139.006 Base-Backbone interact. energy: -0.726 local terms energy: -118.568418 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.701 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -502.327667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.327667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.786734 (E_RNA) where: Base-Base interactions energy: -363.161 where: short stacking energy: -126.844 Base-Backbone interact. energy: -0.026 local terms energy: -140.599482 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -519.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311848 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -139.578 Base-Backbone interact. energy: 0.101 local terms energy: -127.301869 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -38.686 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: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -471.808719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.808719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.180512 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -142.658 Base-Backbone interact. energy: 2.913 local terms energy: -104.257539 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -11.102 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -614.044829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.044829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.593273 (E_RNA) where: Base-Base interactions energy: -442.867 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.173 local terms energy: -171.553913 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -596.992862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.992862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069808 (E_RNA) where: Base-Base interactions energy: -448.308 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.018 local terms energy: -148.744050 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -49.914 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: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -602.384280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.384280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.618737 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.002 local terms energy: -159.809091 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -568.312301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.312301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.862435 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.587 local terms energy: -138.382534 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -552.281423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.725402 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -150.429 Base-Backbone interact. energy: 3.612 local terms energy: -146.799077 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -41.029 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -577.363648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.363648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642922 (E_RNA) where: Base-Base interactions energy: -428.639 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.860 local terms energy: -148.143524 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -47.098 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -511.086819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.086819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.720907 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -140.038 Base-Backbone interact. energy: 0.079 local terms energy: -126.084935 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -34.533 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: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -498.825930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.825930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.029398 (E_RNA) where: Base-Base interactions energy: -383.710 where: short stacking energy: -133.937 Base-Backbone interact. energy: -0.331 local terms energy: -115.989195 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -520.509612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.903527 (E_RNA) where: Base-Base interactions energy: -387.934 where: short stacking energy: -135.256 Base-Backbone interact. energy: 0.373 local terms energy: -137.342168 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -38.567 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: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -487.816001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.816001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.489157 (E_RNA) where: Base-Base interactions energy: -370.623 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.789 local terms energy: -120.541973 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -617.254900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.254900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.470485 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.146 local terms energy: -168.435268 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.301 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: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -611.104299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.104299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.276223 (E_RNA) where: Base-Base interactions energy: -448.153 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.002 local terms energy: -163.143880 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -601.023922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.023922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.153300 (E_RNA) where: Base-Base interactions energy: -442.066 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.241 local terms energy: -158.846776 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -50.742 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: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -559.612580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.359365 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -154.730 Base-Backbone interact. energy: 2.348 local terms energy: -142.379359 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -40.925 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: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -540.632345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.966707 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.460 local terms energy: -133.079436 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -41.950 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: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -577.191492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.191492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.400226 (E_RNA) where: Base-Base interactions energy: -431.647 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.007 local terms energy: -145.937771 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -512.762976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.526665 (E_RNA) where: Base-Base interactions energy: -383.628 where: short stacking energy: -139.343 Base-Backbone interact. energy: 2.353 local terms energy: -132.251013 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -40.614 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: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -513.561925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.561925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.654025 (E_RNA) where: Base-Base interactions energy: -382.836 where: short stacking energy: -141.003 Base-Backbone interact. energy: -0.464 local terms energy: -131.353967 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -491.799995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.799995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.062537 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -137.526 Base-Backbone interact. energy: 0.226 local terms energy: -126.044752 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 2.263 (S_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: 477 Temperature: 1.350000 Total energy: -486.619265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.898099 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -135.490 Base-Backbone interact. energy: 4.283 local terms energy: -124.034272 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 2.279 (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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -609.068674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.068674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.152020 (E_RNA) where: Base-Base interactions energy: -449.792 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.052 local terms energy: -160.073539 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -605.476747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.476747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709937 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.000 local terms energy: -166.456088 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -49.476 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -599.856152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.856152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.088750 (E_RNA) where: Base-Base interactions energy: -435.481 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.002 local terms energy: -164.605829 where: bonds (distance) C4'-P energy: -31.907 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -52.199 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -578.106168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.106168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.996653 (E_RNA) where: Base-Base interactions energy: -430.869 where: short stacking energy: -160.129 Base-Backbone interact. energy: 0.628 local terms energy: -148.755500 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -41.557 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -577.254032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.254032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.391969 (E_RNA) where: Base-Base interactions energy: -431.769 where: short stacking energy: -163.706 Base-Backbone interact. energy: -0.002 local terms energy: -150.612962 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.992 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -543.733487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081283 (E_RNA) where: Base-Base interactions energy: -397.291 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.326 local terms energy: -146.464439 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -41.186 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -527.529234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.529234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.489907 (E_RNA) where: Base-Base interactions energy: -390.114 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.228 local terms energy: -138.147697 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -36.049 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: 8, replica: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -529.431928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.431928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060530 (E_RNA) where: Base-Base interactions energy: -393.580 where: short stacking energy: -139.756 Base-Backbone interact. energy: 0.574 local terms energy: -138.054730 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -498.606204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.606204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.121378 (E_RNA) where: Base-Base interactions energy: -377.251 where: short stacking energy: -140.843 Base-Backbone interact. energy: 1.300 local terms energy: -127.170391 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -490.278396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.278396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.480229 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -141.000 Base-Backbone interact. energy: 1.061 local terms energy: -107.663923 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -34.869 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: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -610.538908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.538908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.592274 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -165.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.602478 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -599.416147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.704553 (E_RNA) where: Base-Base interactions energy: -438.225 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.000 local terms energy: -161.479395 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -600.138502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.138502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.713688 (E_RNA) where: Base-Base interactions energy: -440.264 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.043 local terms energy: -160.406522 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.211 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: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -574.447023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.447023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787462 (E_RNA) where: Base-Base interactions energy: -429.900 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.536 local terms energy: -144.352285 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -40.753 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -582.459400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.459400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.381664 (E_RNA) where: Base-Base interactions energy: -429.887 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.003 local terms energy: -154.008333 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -530.120894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.120894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.783157 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -148.525 Base-Backbone interact. energy: -0.930 local terms energy: -131.409131 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -37.939 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -523.028565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.028565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.772779 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -143.187 Base-Backbone interact. energy: 2.019 local terms energy: -138.084746 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -523.970765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.970765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.473387 (E_RNA) where: Base-Base interactions energy: -393.326 where: short stacking energy: -143.162 Base-Backbone interact. energy: -0.209 local terms energy: -131.938367 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -41.634 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -511.144632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.144632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.718925 (E_RNA) where: Base-Base interactions energy: -395.531 where: short stacking energy: -137.661 Base-Backbone interact. energy: -0.066 local terms energy: -116.122688 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -38.079 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: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -481.567681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.567681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.020390 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -135.490 Base-Backbone interact. energy: 1.643 local terms energy: -113.545823 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -609.328661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.328661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.744062 (E_RNA) where: Base-Base interactions energy: -442.405 where: short stacking energy: -174.003 Base-Backbone interact. energy: -0.001 local terms energy: -167.338348 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -48.385 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: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -610.840567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.840567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.095370 (E_RNA) where: Base-Base interactions energy: -449.596 where: short stacking energy: -173.650 Base-Backbone interact. energy: -0.010 local terms energy: -162.062721 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -599.957866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.243309 (E_RNA) where: Base-Base interactions energy: -443.723 where: short stacking energy: -165.856 Base-Backbone interact. energy: -0.001 local terms energy: -156.519340 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -30.039 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -579.929735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.929735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.070690 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -159.913 Base-Backbone interact. energy: -1.093 local terms energy: -146.140392 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -589.860048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.807330 (E_RNA) where: Base-Base interactions energy: -432.227 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.006 local terms energy: -158.827492 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -528.097620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.097620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.073951 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -140.886 Base-Backbone interact. energy: 4.294 local terms energy: -139.481678 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -37.035 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -507.231458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.231458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.992931 (E_RNA) where: Base-Base interactions energy: -374.992 where: short stacking energy: -140.120 Base-Backbone interact. energy: 0.431 local terms energy: -136.431931 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 3.761 (S_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: 480 Temperature: 1.250000 Total energy: -492.308647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.308647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.671200 (E_RNA) where: Base-Base interactions energy: -358.010 where: short stacking energy: -134.406 Base-Backbone interact. energy: -1.145 local terms energy: -137.515975 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -39.103 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: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -508.830573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.830573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.386053 (E_RNA) where: Base-Base interactions energy: -393.028 where: short stacking energy: -148.514 Base-Backbone interact. energy: 10.691 local terms energy: -129.048645 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -42.883 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: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -477.764255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.764255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.865494 (E_RNA) where: Base-Base interactions energy: -357.462 where: short stacking energy: -132.907 Base-Backbone interact. energy: 0.277 local terms energy: -122.680652 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -610.430791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.430791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922291 (E_RNA) where: Base-Base interactions energy: -444.744 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.000 local terms energy: -166.177665 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -34.463 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -51.121 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: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -613.811608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432817 (E_RNA) where: Base-Base interactions energy: -449.876 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.002 local terms energy: -164.554896 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.952 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -599.049002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168119 (E_RNA) where: Base-Base interactions energy: -442.655 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.003 local terms energy: -156.510079 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -588.374332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.374332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.674190 (E_RNA) where: Base-Base interactions energy: -432.965 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.003 local terms energy: -155.890015 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -572.113862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.113862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892355 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -161.981 Base-Backbone interact. energy: 0.286 local terms energy: -139.169974 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -43.205 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -524.239086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.239086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.638155 (E_RNA) where: Base-Base interactions energy: -391.509 where: short stacking energy: -138.635 Base-Backbone interact. energy: -1.213 local terms energy: -134.915682 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -520.313123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.313123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.317431 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -133.651 Base-Backbone interact. energy: -0.329 local terms energy: -135.412778 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -511.995388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.995388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.732669 (E_RNA) where: Base-Base interactions energy: -387.897 where: short stacking energy: -140.899 Base-Backbone interact. energy: -0.055 local terms energy: -125.781017 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -508.573733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.573733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162710 (E_RNA) where: Base-Base interactions energy: -392.500 where: short stacking energy: -149.188 Base-Backbone interact. energy: 1.284 local terms energy: -118.946650 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -34.247 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: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -486.984015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.984015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.444412 (E_RNA) where: Base-Base interactions energy: -368.402 where: short stacking energy: -128.333 Base-Backbone interact. energy: -0.290 local terms energy: -119.753312 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -36.537 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -611.411543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.411543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.553359 (E_RNA) where: Base-Base interactions energy: -447.484 where: short stacking energy: -171.921 Base-Backbone interact. energy: 0.741 local terms energy: -164.810747 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -49.774 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: 482 Temperature: 0.950000 Total energy: -616.961921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.154370 (E_RNA) where: Base-Base interactions energy: -451.637 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.313 local terms energy: -165.204284 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -596.098136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.098136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337375 (E_RNA) where: Base-Base interactions energy: -442.447 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.002 local terms energy: -153.888107 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -48.789 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -585.559322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.559322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.933698 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -167.281 Base-Backbone interact. energy: -0.001 local terms energy: -154.341658 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -557.209773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.209773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615388 (E_RNA) where: Base-Base interactions energy: -417.625 where: short stacking energy: -157.803 Base-Backbone interact. energy: -0.851 local terms energy: -139.139777 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -38.359 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: 482 Temperature: 1.150000 Total energy: -513.550743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.550743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.756874 (E_RNA) where: Base-Base interactions energy: -377.373 where: short stacking energy: -142.310 Base-Backbone interact. energy: -0.242 local terms energy: -141.141230 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.540 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: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -520.940000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.940000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.449747 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -145.574 Base-Backbone interact. energy: 1.549 local terms energy: -121.197012 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -35.077 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: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -495.999439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.999439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.898453 (E_RNA) where: Base-Base interactions energy: -375.914 where: short stacking energy: -133.874 Base-Backbone interact. energy: -1.682 local terms energy: -119.301816 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -513.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.424289 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.815 local terms energy: -135.894149 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -496.346745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.346745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.623208 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -136.452 Base-Backbone interact. energy: 0.899 local terms energy: -130.825553 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -610.605931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.605931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.919180 (E_RNA) where: Base-Base interactions energy: -450.016 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.006 local terms energy: -160.897583 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -49.274 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: 483 Temperature: 0.950000 Total energy: -609.284113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.284113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.789145 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.002 local terms energy: -163.800106 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -592.249929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.249929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397492 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.453 local terms energy: -152.863613 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -48.079 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -583.750294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.851789 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.161 local terms energy: -154.856721 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.336 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: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -566.581822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.581822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.194939 (E_RNA) where: Base-Base interactions energy: -423.561 where: short stacking energy: -160.367 Base-Backbone interact. energy: -1.329 local terms energy: -142.304598 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -40.271 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: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -531.801910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.801910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.089708 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -138.660 Base-Backbone interact. energy: 0.435 local terms energy: -138.156723 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -37.740 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -522.292978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.292978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.340367 (E_RNA) where: Base-Base interactions energy: -398.363 where: short stacking energy: -146.520 Base-Backbone interact. energy: 1.035 local terms energy: -129.012150 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -531.311091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.311091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.792629 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -143.197 Base-Backbone interact. energy: 1.013 local terms energy: -134.279299 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -40.153 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: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -496.054272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.054272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.896417 (E_RNA) where: Base-Base interactions energy: -379.271 where: short stacking energy: -135.482 Base-Backbone interact. energy: -0.574 local terms energy: -117.051293 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -508.759653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.759653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.184578 (E_RNA) where: Base-Base interactions energy: -392.702 where: short stacking energy: -149.255 Base-Backbone interact. energy: 3.452 local terms energy: -122.533512 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -614.877443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.877443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.198582 (E_RNA) where: Base-Base interactions energy: -447.240 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.290 local terms energy: -167.668159 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -601.793631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.793631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.182383 (E_RNA) where: Base-Base interactions energy: -442.169 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.004 local terms energy: -160.009033 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -588.465126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.465126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.861786 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.084 local terms energy: -161.921314 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -46.518 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -594.848623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.848623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290656 (E_RNA) where: Base-Base interactions energy: -428.263 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.001 local terms energy: -167.027119 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -535.094235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.094235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.189694 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.291 local terms energy: -137.292190 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -38.836 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: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -562.382727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.382727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.210044 (E_RNA) where: Base-Base interactions energy: -414.403 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.273 local terms energy: -148.533868 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -39.881 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: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -523.233143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.233143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585647 (E_RNA) where: Base-Base interactions energy: -385.293 where: short stacking energy: -138.119 Base-Backbone interact. energy: 0.568 local terms energy: -140.861390 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 2.353 (S_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: 484 Temperature: 1.250000 Total energy: -528.468727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.468727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.629209 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -147.590 Base-Backbone interact. energy: 3.212 local terms energy: -132.819499 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -504.459041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.459041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.388246 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -142.540 Base-Backbone interact. energy: 0.836 local terms energy: -130.990482 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.337 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -470.117540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.117540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.771241 (E_RNA) where: Base-Base interactions energy: -354.008 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.188 local terms energy: -117.574438 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -31.800 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: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -615.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.762518 (E_RNA) where: Base-Base interactions energy: -450.174 where: short stacking energy: -171.892 Base-Backbone interact. energy: -0.003 local terms energy: -165.585423 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.845 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: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -593.544505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.544505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.776956 (E_RNA) where: Base-Base interactions energy: -436.290 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.020 local terms energy: -157.466890 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -601.534138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.534138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.856989 (E_RNA) where: Base-Base interactions energy: -443.692 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.289 local terms energy: -157.876351 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.347 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: 485 Temperature: 1.050000 Total energy: -588.617310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.617310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.123757 (E_RNA) where: Base-Base interactions energy: -431.897 where: short stacking energy: -162.601 Base-Backbone interact. energy: -0.292 local terms energy: -156.935260 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -537.209242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.209242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.966707 (E_RNA) where: Base-Base interactions energy: -398.221 where: short stacking energy: -143.134 Base-Backbone interact. energy: -0.743 local terms energy: -139.002970 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -542.677918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.677918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.226788 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -152.466 Base-Backbone interact. energy: 0.220 local terms energy: -136.736088 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -542.176576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.176576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690851 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -148.149 Base-Backbone interact. energy: 0.983 local terms energy: -131.379880 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -530.314899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045456 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -154.780 Base-Backbone interact. energy: 0.055 local terms energy: -129.424018 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -510.114413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.114413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.023301 (E_RNA) where: Base-Base interactions energy: -387.720 where: short stacking energy: -146.957 Base-Backbone interact. energy: -0.030 local terms energy: -124.273993 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -470.360174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.360174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.534524 (E_RNA) where: Base-Base interactions energy: -346.085 where: short stacking energy: -124.501 Base-Backbone interact. energy: -0.234 local terms energy: -127.214869 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -595.523341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.379963 (E_RNA) where: Base-Base interactions energy: -439.707 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.413 local terms energy: -156.260429 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -47.534 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: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -598.497635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.497635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.750576 (E_RNA) where: Base-Base interactions energy: -440.348 where: short stacking energy: -162.141 Base-Backbone interact. energy: 0.162 local terms energy: -158.564778 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -50.500 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: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -594.901960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.901960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308782 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.134 local terms energy: -157.830376 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.988 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: 486 Temperature: 1.050000 Total energy: -591.873795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.873795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083891 (E_RNA) where: Base-Base interactions energy: -443.590 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.001 local terms energy: -148.492684 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -50.170 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: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -537.554182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.554182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364036 (E_RNA) where: Base-Base interactions energy: -398.730 where: short stacking energy: -145.515 Base-Backbone interact. energy: 0.044 local terms energy: -139.678231 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -35.378 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -524.969878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.969878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.554364 (E_RNA) where: Base-Base interactions energy: -388.842 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.132 local terms energy: -144.580348 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 8.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -532.690168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.690168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.881623 (E_RNA) where: Base-Base interactions energy: -398.378 where: short stacking energy: -151.020 Base-Backbone interact. energy: 0.326 local terms energy: -140.134289 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -537.104431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.104431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240241 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -151.975 Base-Backbone interact. energy: 0.600 local terms energy: -124.206141 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -40.732 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: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -528.652448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.652448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.973747 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.067 local terms energy: -137.229399 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -470.833110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.833110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341071 (E_RNA) where: Base-Base interactions energy: -352.716 where: short stacking energy: -124.280 Base-Backbone interact. energy: 0.354 local terms energy: -119.979903 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -32.168 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: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -604.310239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.310239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.651910 (E_RNA) where: Base-Base interactions energy: -445.762 where: short stacking energy: -167.094 Base-Backbone interact. energy: -0.038 local terms energy: -158.851765 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -49.457 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -605.210029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.210029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.282504 (E_RNA) where: Base-Base interactions energy: -445.569 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.000 local terms energy: -159.713001 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.348 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: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -608.365087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.365087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433317 (E_RNA) where: Base-Base interactions energy: -445.517 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.131 local terms energy: -162.785021 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -537.513568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.513568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040617 (E_RNA) where: Base-Base interactions energy: -406.931 where: short stacking energy: -145.365 Base-Backbone interact. energy: -0.951 local terms energy: -130.158904 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -38.963 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: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -575.070929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.070929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.353701 (E_RNA) where: Base-Base interactions energy: -422.013 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.166 local terms energy: -153.175242 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.407 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: 3 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -548.363314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.363314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525282 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.110 local terms energy: -132.233648 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -518.438600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.438600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.383240 (E_RNA) where: Base-Base interactions energy: -391.150 where: short stacking energy: -139.328 Base-Backbone interact. energy: -1.168 local terms energy: -132.064897 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 5.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -533.145792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.145792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.661648 (E_RNA) where: Base-Base interactions energy: -391.413 where: short stacking energy: -144.106 Base-Backbone interact. energy: 0.902 local terms energy: -144.150374 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -40.032 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: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -521.223849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.600687 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -141.653 Base-Backbone interact. energy: -0.181 local terms energy: -127.936363 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -21.201 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -41.884 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -474.107190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.107190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.654041 (E_RNA) where: Base-Base interactions energy: -352.345 where: short stacking energy: -128.952 Base-Backbone interact. energy: -1.387 local terms energy: -124.921874 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -37.533 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: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -607.848375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.848375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.579047 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.000 local terms energy: -168.482065 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -52.061 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: 10 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -606.904378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.904378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.054986 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -166.321 Base-Backbone interact. energy: -0.181 local terms energy: -162.558009 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -607.641649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.641649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.015308 (E_RNA) where: Base-Base interactions energy: -441.970 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.049 local terms energy: -165.996865 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -49.256 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: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -540.033298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.033298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932044 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -153.257 Base-Backbone interact. energy: 1.537 local terms energy: -134.834112 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -549.850671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.877134 (E_RNA) where: Base-Base interactions energy: -396.400 where: short stacking energy: -147.142 Base-Backbone interact. energy: -1.042 local terms energy: -153.434777 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -40.062 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: 488 Temperature: 1.150000 Total energy: -565.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.136462 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.607 local terms energy: -139.062427 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -47.190 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: 488 Temperature: 1.200000 Total energy: -545.428475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.428475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922522 (E_RNA) where: Base-Base interactions energy: -410.946 where: short stacking energy: -156.119 Base-Backbone interact. energy: -0.205 local terms energy: -135.772339 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -532.144907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.144907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.505757 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.160 local terms energy: -129.467044 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -9.700 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -537.007003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.007003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.451808 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.060 local terms energy: -129.011462 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -43.036 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: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -470.535342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.535342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.257321 (E_RNA) where: Base-Base interactions energy: -356.007 where: short stacking energy: -127.246 Base-Backbone interact. energy: 1.493 local terms energy: -119.742867 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -612.297805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.297805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.742276 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -170.643 Base-Backbone interact. energy: -0.001 local terms energy: -168.446248 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -605.295615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.295615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.683265 (E_RNA) where: Base-Base interactions energy: -443.477 where: short stacking energy: -168.722 Base-Backbone interact. energy: -0.023 local terms energy: -162.183863 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -48.835 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: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -592.535220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.535220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058577 (E_RNA) where: Base-Base interactions energy: -439.638 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.010 local terms energy: -153.410768 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -50.600 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -552.083802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581241 (E_RNA) where: Base-Base interactions energy: -411.906 where: short stacking energy: -150.844 Base-Backbone interact. energy: 2.626 local terms energy: -143.301226 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -39.260 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: 5, replica: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -531.564546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.666909 (E_RNA) where: Base-Base interactions energy: -399.801 where: short stacking energy: -147.340 Base-Backbone interact. energy: 1.947 local terms energy: -134.813272 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -34.696 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: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -545.030314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.030314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982330 (E_RNA) where: Base-Base interactions energy: -414.762 where: short stacking energy: -154.307 Base-Backbone interact. energy: 2.475 local terms energy: -133.695440 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -40.459 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: 7, replica: 2 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -573.199791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.379021 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.016 local terms energy: -153.874151 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.424 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -533.781733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.781733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995476 (E_RNA) where: Base-Base interactions energy: -400.950 where: short stacking energy: -151.813 Base-Backbone interact. energy: 1.357 local terms energy: -135.402669 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -38.957 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -509.298580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.298580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.487830 (E_RNA) where: Base-Base interactions energy: -397.321 where: short stacking energy: -143.812 Base-Backbone interact. energy: 1.455 local terms energy: -115.622035 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 2.189 (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: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -492.731036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.731036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.264594 (E_RNA) where: Base-Base interactions energy: -380.983 where: short stacking energy: -134.174 Base-Backbone interact. energy: 1.421 local terms energy: -115.702870 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -609.502867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.502867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.794296 (E_RNA) where: Base-Base interactions energy: -445.033 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.301 local terms energy: -164.459725 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -50.297 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: 490 Temperature: 0.950000 Total energy: -601.315508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.597999 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -168.752 Base-Backbone interact. energy: -0.362 local terms energy: -159.672348 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -591.371475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.371475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.777694 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.407 local terms energy: -158.294612 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -50.261 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: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -555.590454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.590454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098578 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.275 local terms energy: -131.116644 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -538.909764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.909764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.477161 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -144.701 Base-Backbone interact. energy: 0.567 local terms energy: -142.480289 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -543.041712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.041712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.806453 (E_RNA) where: Base-Base interactions energy: -412.471 where: short stacking energy: -154.227 Base-Backbone interact. energy: 0.028 local terms energy: -131.363834 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -40.332 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: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -553.847643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.847643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005110 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -151.387 Base-Backbone interact. energy: 9.485 local terms energy: -153.632239 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -565.215723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.215723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.741573 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.002 local terms energy: -136.720741 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -47.617 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -508.319880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.319880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.225622 (E_RNA) where: Base-Base interactions energy: -379.174 where: short stacking energy: -135.224 Base-Backbone interact. energy: 0.031 local terms energy: -131.593363 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -494.908057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.908057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.423653 (E_RNA) where: Base-Base interactions energy: -365.643 where: short stacking energy: -133.005 Base-Backbone interact. energy: 2.033 local terms energy: -135.813222 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -40.601 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -612.918141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.974207 (E_RNA) where: Base-Base interactions energy: -452.212 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.000 local terms energy: -160.762057 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -595.123344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.123344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.356081 (E_RNA) where: Base-Base interactions energy: -433.067 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.218 local terms energy: -162.070423 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -47.693 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -599.999809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.999809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.220148 (E_RNA) where: Base-Base interactions energy: -446.820 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.577 local terms energy: -152.823392 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -535.402815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.402815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.572390 (E_RNA) where: Base-Base interactions energy: -390.438 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.046 local terms energy: -146.088731 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -554.543358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.032385 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -147.334 Base-Backbone interact. energy: 1.459 local terms energy: -139.771601 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -39.978 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -538.493275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.493275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.993518 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -146.255 Base-Backbone interact. energy: 0.273 local terms energy: -135.112813 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -40.558 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: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -554.130216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.130216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336069 (E_RNA) where: Base-Base interactions energy: -415.121 where: short stacking energy: -157.851 Base-Backbone interact. energy: 0.935 local terms energy: -141.149577 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -40.168 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -566.793019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.793019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.551645 (E_RNA) where: Base-Base interactions energy: -416.602 where: short stacking energy: -156.805 Base-Backbone interact. energy: -0.141 local terms energy: -150.809271 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -516.005803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.005803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.755639 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -143.614 Base-Backbone interact. energy: 0.693 local terms energy: -124.624026 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -508.294906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.294906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.791010 (E_RNA) where: Base-Base interactions energy: -382.288 where: short stacking energy: -131.180 Base-Backbone interact. energy: 0.171 local terms energy: -126.674132 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -36.098 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: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -609.894465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.894465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080966 (E_RNA) where: Base-Base interactions energy: -442.824 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.616 local terms energy: -166.641100 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.602 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: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -606.653832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.653832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.936581 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.161 local terms energy: -170.777682 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -52.129 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: 492 Temperature: 1.000000 Total energy: -593.585412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.585412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.903102 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.278 local terms energy: -153.727704 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.381 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: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -549.604354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.993327 (E_RNA) where: Base-Base interactions energy: -402.058 where: short stacking energy: -149.660 Base-Backbone interact. energy: 0.152 local terms energy: -148.086995 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -544.697202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.697202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.284024 (E_RNA) where: Base-Base interactions energy: -406.139 where: short stacking energy: -145.378 Base-Backbone interact. energy: 1.133 local terms energy: -140.278042 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -37.386 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -545.451512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.451512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.335788 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -149.661 Base-Backbone interact. energy: 6.040 local terms energy: -143.632825 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -37.601 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: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -569.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.679292 (E_RNA) where: Base-Base interactions energy: -418.450 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.006 local terms energy: -151.223648 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.958 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -542.911664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.911664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504869 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -152.178 Base-Backbone interact. energy: -0.538 local terms energy: -129.995023 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -499.184275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.184275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931055 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -134.547 Base-Backbone interact. energy: -0.730 local terms energy: -125.801585 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -38.520 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -475.939077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.939077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.391624 (E_RNA) where: Base-Base interactions energy: -359.345 where: short stacking energy: -132.538 Base-Backbone interact. energy: -0.382 local terms energy: -118.664349 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -35.351 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: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -610.269935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.269935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.522284 (E_RNA) where: Base-Base interactions energy: -447.033 where: short stacking energy: -167.825 Base-Backbone interact. energy: -0.004 local terms energy: -163.484578 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -49.227 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: 493 Temperature: 0.950000 Total energy: -604.852984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.852984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.075284 (E_RNA) where: Base-Base interactions energy: -439.299 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.001 local terms energy: -165.959140 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -601.150200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.150200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.313303 (E_RNA) where: Base-Base interactions energy: -442.102 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.043 local terms energy: -159.168150 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -562.927859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.927859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540343 (E_RNA) where: Base-Base interactions energy: -421.515 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.120 local terms energy: -141.905237 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -538.089485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.089485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.278657 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -147.980 Base-Backbone interact. energy: 0.051 local terms energy: -141.316323 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -39.471 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -582.832359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.832359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995500 (E_RNA) where: Base-Base interactions energy: -433.234 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.179 local terms energy: -149.582991 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -50.063 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: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -534.418969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.418969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.274895 (E_RNA) where: Base-Base interactions energy: -398.286 where: short stacking energy: -144.663 Base-Backbone interact. energy: 1.857 local terms energy: -141.704007 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.858 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -541.223189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420267 (E_RNA) where: Base-Base interactions energy: -406.438 where: short stacking energy: -152.179 Base-Backbone interact. energy: 1.181 local terms energy: -137.163694 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -37.555 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: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -503.388049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.388049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842877 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.576 local terms energy: -107.419144 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -37.059 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -499.550298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.550298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.795049 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -135.724 Base-Backbone interact. energy: -0.897 local terms energy: -119.315962 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 2.245 (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: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -609.537116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.537116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874359 (E_RNA) where: Base-Base interactions energy: -448.670 where: short stacking energy: -171.505 Base-Backbone interact. energy: -0.167 local terms energy: -161.037473 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.411 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: 494 Temperature: 0.950000 Total energy: -601.420990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.420990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.727306 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -173.746 Base-Backbone interact. energy: -0.043 local terms energy: -158.164227 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -607.291388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.291388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.547190 (E_RNA) where: Base-Base interactions energy: -444.793 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.003 local terms energy: -162.751614 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -52.389 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -556.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097387 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -151.383 Base-Backbone interact. energy: 1.341 local terms energy: -138.827904 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -37.814 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: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -575.090998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.090998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.320236 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.281 local terms energy: -147.189988 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -498.106353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.106353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.275266 (E_RNA) where: Base-Base interactions energy: -375.527 where: short stacking energy: -138.257 Base-Backbone interact. energy: 3.437 local terms energy: -129.185205 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -34.263 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: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -546.587602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.587602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.339144 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -149.282 Base-Backbone interact. energy: 0.001 local terms energy: -136.375512 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.663 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: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -511.239750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.239750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.450408 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -136.064 Base-Backbone interact. energy: 2.434 local terms energy: -136.401427 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 1.211 (S_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: 494 Temperature: 1.300000 Total energy: -507.712926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.712926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.620396 (E_RNA) where: Base-Base interactions energy: -368.478 where: short stacking energy: -134.822 Base-Backbone interact. energy: -1.310 local terms energy: -139.832646 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -482.731093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.731093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.204117 (E_RNA) where: Base-Base interactions energy: -374.564 where: short stacking energy: -136.542 Base-Backbone interact. energy: 3.058 local terms energy: -115.698206 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -611.469254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.469254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.888062 (E_RNA) where: Base-Base interactions energy: -443.693 where: short stacking energy: -172.263 Base-Backbone interact. energy: -0.580 local terms energy: -167.615186 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -52.085 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: 495 Temperature: 0.950000 Total energy: -611.287506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.439457 (E_RNA) where: Base-Base interactions energy: -443.930 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.001 local terms energy: -167.507911 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -49.890 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: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -589.534671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.534671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.625654 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.034 local terms energy: -154.532430 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.979 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: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -588.836408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.836408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.463895 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.007 local terms energy: -161.062388 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -49.511 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: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -557.511500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.888687 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -150.683 Base-Backbone interact. energy: 0.943 local terms energy: -151.334991 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -555.298113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.298113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572775 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -150.294 Base-Backbone interact. energy: -1.573 local terms energy: -141.333538 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.046 Dist. restrs. and SS energy: 1.275 (S_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: 495 Temperature: 1.200000 Total energy: -511.482153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465467 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.348 local terms energy: -132.533473 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -526.376341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.376341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.050382 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -148.316 Base-Backbone interact. energy: 0.881 local terms energy: -126.238163 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -40.769 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: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -501.989773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.274516 (E_RNA) where: Base-Base interactions energy: -373.028 where: short stacking energy: -135.268 Base-Backbone interact. energy: -0.343 local terms energy: -130.889543 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -500.369545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.369545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.789775 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -132.949 Base-Backbone interact. energy: 1.695 local terms energy: -128.628362 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -609.901984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.901984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.218548 (E_RNA) where: Base-Base interactions energy: -442.787 where: short stacking energy: -170.172 Base-Backbone interact. energy: -0.001 local terms energy: -167.431075 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -52.062 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: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -600.072517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.072517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503807 (E_RNA) where: Base-Base interactions energy: -439.057 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.575 local terms energy: -160.872287 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.431 (S_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: 496 Temperature: 1.000000 Total energy: -594.850901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.057105 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.004 local terms energy: -165.136947 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -602.721562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.987231 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -166.834 Base-Backbone interact. energy: -0.012 local terms energy: -163.429393 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.592 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: 5, replica: 4 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -563.247745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.470600 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.903 local terms energy: -143.643720 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -541.401812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.401812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.929365 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -153.268 Base-Backbone interact. energy: 0.930 local terms energy: -140.737075 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -545.824143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008761 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -144.956 Base-Backbone interact. energy: 1.023 local terms energy: -134.448680 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -40.501 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: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -511.457757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.886965 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -143.367 Base-Backbone interact. energy: 1.360 local terms energy: -129.346630 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -511.194291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.194291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.814989 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -139.668 Base-Backbone interact. energy: 0.785 local terms energy: -127.560390 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.550 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -496.259286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.259286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.419771 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -124.093 Base-Backbone interact. energy: 1.134 local terms energy: -127.365858 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -612.862951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.862951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.007688 (E_RNA) where: Base-Base interactions energy: -446.801 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.289 local terms energy: -165.917536 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -51.714 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -605.367071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.367071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.468405 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.290 local terms energy: -155.268524 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -47.780 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: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -601.770386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.770386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.433866 (E_RNA) where: Base-Base interactions energy: -449.155 where: short stacking energy: -176.722 Base-Backbone interact. energy: -0.238 local terms energy: -155.076661 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -581.519483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.519483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965508 (E_RNA) where: Base-Base interactions energy: -427.938 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.211 local terms energy: -153.816577 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -48.967 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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -569.851315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.851315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.405139 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.276 local terms energy: -141.971882 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -542.741374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.741374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.655979 (E_RNA) where: Base-Base interactions energy: -402.461 where: short stacking energy: -149.779 Base-Backbone interact. energy: 0.247 local terms energy: -143.441988 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 2.915 (S_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: 497 Temperature: 1.200000 Total energy: -556.190472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.190472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.667791 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -159.290 Base-Backbone interact. energy: 3.770 local terms energy: -133.195347 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -39.415 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -524.749016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.749016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.487735 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -144.228 Base-Backbone interact. energy: 4.141 local terms energy: -134.079300 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -35.468 Dist. restrs. and SS energy: 1.739 (S_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: 497 Temperature: 1.300000 Total energy: -505.669825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.669825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.610456 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.127 local terms energy: -136.247643 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 4.941 (S_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: 497 Temperature: 1.350000 Total energy: -498.185737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.185737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.368164 (E_RNA) where: Base-Base interactions energy: -383.407 where: short stacking energy: -134.466 Base-Backbone interact. energy: 1.367 local terms energy: -119.346749 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -613.509321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.509321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.676832 (E_RNA) where: Base-Base interactions energy: -454.089 where: short stacking energy: -174.226 Base-Backbone interact. energy: -0.156 local terms energy: -159.432159 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -51.425 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -599.496883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.496883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679629 (E_RNA) where: Base-Base interactions energy: -449.477 where: short stacking energy: -167.971 Base-Backbone interact. energy: -0.000 local terms energy: -150.434969 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -598.768307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.768307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.116014 (E_RNA) where: Base-Base interactions energy: -436.904 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.122 local terms energy: -162.089593 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -49.985 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: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -592.232341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.232341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.595124 (E_RNA) where: Base-Base interactions energy: -441.384 where: short stacking energy: -163.063 Base-Backbone interact. energy: 0.595 local terms energy: -151.806472 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -558.580887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.685462 (E_RNA) where: Base-Base interactions energy: -415.234 where: short stacking energy: -157.933 Base-Backbone interact. energy: -0.843 local terms energy: -143.941574 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -538.298335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.298335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.874532 (E_RNA) where: Base-Base interactions energy: -406.064 where: short stacking energy: -144.387 Base-Backbone interact. energy: -0.119 local terms energy: -132.691606 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -42.248 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -532.904516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.904516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.173874 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.897 local terms energy: -131.483359 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -39.146 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: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -536.454333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.454333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702905 (E_RNA) where: Base-Base interactions energy: -409.111 where: short stacking energy: -154.805 Base-Backbone interact. energy: 0.780 local terms energy: -131.512241 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -503.183442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.183442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.217235 (E_RNA) where: Base-Base interactions energy: -378.316 where: short stacking energy: -144.349 Base-Backbone interact. energy: 1.752 local terms energy: -129.653869 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -40.880 Dist. restrs. and SS energy: 3.034 (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: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -508.962962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.962962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.788692 (E_RNA) where: Base-Base interactions energy: -379.242 where: short stacking energy: -144.512 Base-Backbone interact. energy: 0.586 local terms energy: -132.066162 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.826 (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: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -613.565377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.565377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.665641 (E_RNA) where: Base-Base interactions energy: -451.190 where: short stacking energy: -170.595 Base-Backbone interact. energy: -0.197 local terms energy: -162.278597 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -48.550 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: 499 Temperature: 0.950000 Total energy: -605.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.559812 (E_RNA) where: Base-Base interactions energy: -440.640 where: short stacking energy: -170.385 Base-Backbone interact. energy: -0.128 local terms energy: -164.791445 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -52.135 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: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -594.409668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.409668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.570411 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.012 local terms energy: -159.356675 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -561.325141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.056149 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -153.579 Base-Backbone interact. energy: 1.637 local terms energy: -145.116439 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -40.349 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -569.998229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.998229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756161 (E_RNA) where: Base-Base interactions energy: -423.971 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.009 local terms energy: -146.775664 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -49.427 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: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -538.664531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.664531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944427 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.156 local terms energy: -136.052181 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -40.149 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: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -518.902866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.902866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.711070 (E_RNA) where: Base-Base interactions energy: -377.997 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.026 local terms energy: -142.687636 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -39.647 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -532.095325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.095325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.874638 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -146.002 Base-Backbone interact. energy: 0.286 local terms energy: -126.625698 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -39.781 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: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -502.951686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.624277 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -141.861 Base-Backbone interact. energy: 1.418 local terms energy: -123.135596 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -37.072 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: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -488.443151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.443151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.116587 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -126.129 Base-Backbone interact. energy: -1.555 local terms energy: -124.136519 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -609.819124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.819124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.119736 (E_RNA) where: Base-Base interactions energy: -448.569 where: short stacking energy: -172.999 Base-Backbone interact. energy: -0.001 local terms energy: -161.549740 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -48.752 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: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -607.053592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.053592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.107780 (E_RNA) where: Base-Base interactions energy: -448.177 where: short stacking energy: -174.694 Base-Backbone interact. energy: -0.002 local terms energy: -159.408437 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -581.684719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.955049 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.380 local terms energy: -159.979356 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -35.474 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -586.056625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.389946 (E_RNA) where: Base-Base interactions energy: -432.024 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.000 local terms energy: -154.365577 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -532.682740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.510154 (E_RNA) where: Base-Base interactions energy: -403.281 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.923 local terms energy: -130.306536 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.275 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: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -570.269502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.269502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.005249 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.310 local terms energy: -146.965511 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -533.459702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.459702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.206574 (E_RNA) where: Base-Base interactions energy: -404.011 where: short stacking energy: -145.101 Base-Backbone interact. energy: 1.820 local terms energy: -133.015833 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -524.631145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.631145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.273832 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.288 local terms energy: -120.414110 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 2.643 (S_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: 500 Temperature: 1.300000 Total energy: -490.280011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.280011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.744155 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -133.514 Base-Backbone interact. energy: -1.616 local terms energy: -111.504344 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -37.047 Dist. restrs. and SS energy: 5.464 (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: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -490.073933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.073933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.539590 (E_RNA) where: Base-Base interactions energy: -355.570 where: short stacking energy: -132.120 Base-Backbone interact. energy: 0.240 local terms energy: -136.209039 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -35.425 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -620.710130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.710130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.840500 (E_RNA) where: Base-Base interactions energy: -458.148 where: short stacking energy: -175.925 Base-Backbone interact. energy: -0.000 local terms energy: -162.692174 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -49.951 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: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -603.440481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.440481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.628162 (E_RNA) where: Base-Base interactions energy: -442.083 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.413 local terms energy: -161.132184 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -47.483 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: 501 Temperature: 1.000000 Total energy: -574.023702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.023702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.609521 (E_RNA) where: Base-Base interactions energy: -417.298 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.211 local terms energy: -157.100253 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -41.889 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: 4, replica: 9 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -591.196682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.196682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.070655 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.000 local terms energy: -163.434509 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -534.723690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.347077 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -146.308 Base-Backbone interact. energy: -0.230 local terms energy: -134.677641 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -37.155 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: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -578.146277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.146277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762105 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.002 local terms energy: -156.603645 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -555.967302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.595369 (E_RNA) where: Base-Base interactions energy: -412.699 where: short stacking energy: -146.290 Base-Backbone interact. energy: 2.425 local terms energy: -147.724455 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -531.609410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.609410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.555184 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -149.988 Base-Backbone interact. energy: -0.360 local terms energy: -130.375713 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 1.946 (S_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: 501 Temperature: 1.300000 Total energy: -505.289067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.289067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.604929 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -133.429 Base-Backbone interact. energy: -1.488 local terms energy: -135.679012 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 3.316 (S_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: 501 Temperature: 1.350000 Total energy: -500.275971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.275971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.378784 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -135.531 Base-Backbone interact. energy: 2.576 local terms energy: -128.124364 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14080505 moves confirmed later: 14278392 all moves confirmed: 28358897 percent of confirmed moves: 3.544862 current total energy: -579.199110 recalc. total energy: -579.199110 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15054581 moves confirmed later: 15285975 all moves confirmed: 30340556 percent of confirmed moves: 3.792569 current total energy: -565.468684 recalc. total energy: -565.468684 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14367098 moves confirmed later: 14570544 all moves confirmed: 28937642 percent of confirmed moves: 3.617205 current total energy: -552.155472 recalc. total energy: -552.155472 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 16074919 moves confirmed later: 16328396 all moves confirmed: 32403315 percent of confirmed moves: 4.050414 current total energy: -525.447161 recalc. total energy: -525.447161 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 13971714 moves confirmed later: 14157968 all moves confirmed: 28129682 percent of confirmed moves: 3.516210 current total energy: -545.206489 recalc. total energy: -545.206489 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16244857 moves confirmed later: 16496772 all moves confirmed: 32741629 percent of confirmed moves: 4.092704 current total energy: -490.115049 recalc. total energy: -490.115049 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14755082 moves confirmed later: 14990630 all moves confirmed: 29745712 percent of confirmed moves: 3.718214 current total energy: -504.806032 recalc. total energy: -504.806032 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16227754 moves confirmed later: 16485574 all moves confirmed: 32713328 percent of confirmed moves: 4.089166 current total energy: -468.705798 recalc. total energy: -468.705798 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14794375 moves confirmed later: 15031503 all moves confirmed: 29825878 percent of confirmed moves: 3.728235 current total energy: -465.958875 recalc. total energy: -465.958875 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15752613 moves confirmed later: 15993712 all moves confirmed: 31746325 percent of confirmed moves: 3.968291 current total energy: -464.103342 recalc. total energy: -464.103342 out arg RESULTS//1/H176-9062a810_01 Time of doing 8000000 iterations: 12489.932 seconds